InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

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Inherent Properties, Identifiers and References

ChemSpider ID:	185
Empirical Formula:	C₅H₅N₅
Molecular Weight:	135.1267
Nominal Mass:	135 Da
Average Mass:	135.1267 Da
Monoisotopic Mass:	135.054495 Da

Systematic Name:

7H-purin-6-amine

SMILES:

n1c(c2c(nc1)ncn2)N Copy

InChI:

InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) Copy

InChIKey:

GFFGJBXGBJISGV-UHFFFAOYAT

Std. InChI:

InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) Copy

Std. InChIKey:

GFFGJBXGBJISGV-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: >360 dec.

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Solubility: -2.12

No description available

miscellaneous

Appearance: white crystalline solid

Visual appearance of the given substance.

Stability: Stable. Moisture-sensitive. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 227 mg kg-1, IPR-RAT LD50 198 mg kg-1, ORL-MUS LD50 783 mg kg-1, IPR-MUS LD50 100 mg kg-1, IVN-MUS LD50 > 30 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: POISON, irritates skin, eyes, lungs

See Chemical Safety

Safety: Minimize contact.

See Chemical Safety

Source: widespread in nature

No description available

Chemical Class: alkaloid

No description available

Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,9-Dihydro-6H-purin-6-imine

1H-Purine, 6-amino-

1H-Purine-6-amine

4-26-00-03561

6-amino-Purine

6H-purin-6-imine, 1,9-dihydro-

7H-Purin-6-amin

7H-purin-6-amine

9H-Purin-6-amin

9H-purin-6-amine

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Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

A2426_SIGMA

A2786_SIGMA

A5665_SIGMA

A7215_SIGMA

A8626_SIGMA

AI3-50679

AIDS024374

AIDS-024374

bmse000060

C00147

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Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	-0.03	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.06	ACD/LogD (pH 7.4):	-0.03
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	21.55	ACD/KOC (pH 7.4):	23.03
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	0	Polar Surface Area:	46.84 Å²
Index of Refraction:	1.837	Molar Refractivity:	37.03 cm³
Molar Volume:	83.8 cm³	Polarizability:	14.68 10^-24cm³
Surface Tension:	122.7 dyne/cm	Density:	1.612 g/cm³
Flash Point:	322.7 °C	Enthalpy of Vaporization:	83.43 kJ/mol
Boiling Point:	553.5 °C at 760 mmHg	Vapour Pressure:	2.71E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.73
    Log Kow (Exper. database match) =  -0.09
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -0.05
       Exper. Ref:  Lam,SP et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    MP  (exp database):  360 dec deg C
    VP  (exp database):  4.46E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 9.17E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4739
       log Kow used: -0.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1030 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1030.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (exp database)
  Log Kaw used:  -11.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-005 Pa (9.17E-008 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  7.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.695E+009  hours   (4.04E+008 days)
    Half-Life from Model Lake : 1.058E+011  hours   (4.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42e-005       1.28         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

MeSH

Spectra

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