N-methyl-7H-purin-6-amine

• ChemBase ID: 139196
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: CNc1c2c([nH]cn2)ncn1
• Canonical SMILES: CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)
• InChIKey: CKOMXBHMKXXTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-7H-purin-6-amine; N-methyl-9H-purin-6-amine
• IUPAC Traditional name: 6-(methylamino)purine; N6-methyladenine
• Synonyms: N-methyl-7H-purin-6-amine; 6-(Methylamino)purine; N-Methyladenine; N6-Methyladenine; 6-(甲氨基)嘌呤; N-甲基腺嘌呤; N6-甲基腺嘌呤

Database IDs

• CAS Number: 443-72-1
• EC Number: 207-137-7
• MDL Number: MFCD00075820; MFCD00037928
• Beilstein Number: 7707
• PubChem SID: 162233444; 24884254
• PubChem CID: 67955

CALCULATED PROPERTIES

• Acid pKa: 10.239395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45360857
• LogD (pH = 7.4): -0.2751794
• Log P: -0.27176616
• Molar Refractivity: 43.7129 cm^3
• Polarizability: 15.19509 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C; 316 - 318°C
• Hydrophobicity(logP): 0.597

Safety Information

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

Product Information

• Purity: ≥99.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C6H7N5