2-amino-1-methyl-1H-imidazol-4-ol

• ChemBase ID: 126739
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: Cn1cc(O)nc1N
• Canonical SMILES: Oc1cn(c(n1)N)C
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2,8H,1H3,(H2,5,6)
• InChIKey: BTXYOFGSUFEOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-1H-imidazol-4-ol
• IUPAC Systematic name: 2-Amino-1-methyl-1H-imidazol-4-ol
• IUPAC Traditional name: creatinine
• Synonyms: 2-Amino-1-methylimidazol-4-ol; Creatinine

Database IDs

• CAS Number: 60-27-5
• EC Number: 200-466-7
• Beilstein Number: 112061
• PubChem SID: 162221067
• PubChem CID: 26009888
• CHEBI ID: 16737
• CHEMBL: 65567
• Chemspider ID: 21640982
• KEGG ID: D03600
• MeSH Name: Creatinine
• Unique Ingredient Identifier: AYI8EX34EU
• Wikipedia Title: Creatinine

CALCULATED PROPERTIES

• Acid pKa: 11.747634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18912588
• LogD (pH = 7.4): 0.21524149
• Log P: 0.22466812
• Molar Refractivity: 30.3776 cm^3
• Polarizability: 10.710802 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 part per 12 in water
• Apperance: White crystals
• Melting Point: 300 °C (decomp.)
• Flash Point: 290°C (554°F)
• Density: 1.09 g cm^-3
• Partition Coefficient: -1.76
• pKa: 12.309
• pKb: 1.688
• Isoelectric Point: 11.19
• Heat Capacity: 138.1 J K^-1 mol^-1 (at 23.4 °C)
• Std enthalpy of combustion: -2.33539--2.33367 MJ mol^-1
• Std enthalpy of formation: -240.81--239.05 kJ mol^-1
• Std molar entropy: 167.4 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1789
• Risk Statements: R34, R36/37/38, R20/21/22
• Safety Statements: S26, S36/37/39, S45, S24/25, S36
• NFPA704:
  

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