2-amino-1-methyl-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 151989
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: Cn1c(=O)c2c([nH]cn2)nc1N
• Canonical SMILES: Cn1c(N)nc2c(c1=O)nc[nH]2
• InChI: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
• InChIKey: RFLVMTUMFYRZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 1-methylguanine
• Synonyms: 2-Amino-6-hydroxy-1-methylpurine; 1-Methylguanine; 2-氨基-6-羟基-1-甲基嘌呤; 1-甲基鸟嘌呤

Database IDs

• CAS Number: 938-85-2
• EC Number: 213-348-5
• MDL Number: MFCD00042766
• Beilstein Number: 149730
• PubChem SID: 24885082; 162246135
• PubChem CID: 70315

CALCULATED PROPERTIES

• Acid pKa: 10.408445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92294157
• LogD (pH = 7.4): -0.92298114
• Log P: -0.922591
• Molar Refractivity: 42.9215 cm^3
• Polarizability: 14.90987 Å^3
• Polar Surface Area: 87.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C6H7N5O

DETAILS

Sigma Aldrich - 67070

Packaging
250 mg in glass bottle