2-[methyl(7H-purin-6-yl)amino]acetic acid

• ChemBase ID: 255209
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: c12c(N(CC(=O)O)C)ncnc1nc[nH]2
• Canonical SMILES: OC(=O)CN(c1ncnc2c1[nH]cn2)C
• InChI: InChI=1S/C8H9N5O2/c1-13(2-5(14)15)8-6-7(10-3-9-6)11-4-12-8/h3-4H,2H2,1H3,(H,14,15)(H,9,10,11,12)
• InChIKey: ZSGVBHCWQGRFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(7H-purin-6-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(7H-purin-6-yl)amino]acetic acid
• Synonyms: [methyl(7H-purin-6-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD09944032
• PubChem SID: 164311119
• PubChem CID: 24704702

CALCULATED PROPERTIES

• Acid pKa: 3.5893528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0596719
• LogD (pH = 7.4): -3.447839
• Log P: -1.6654099
• Molar Refractivity: 54.0323 cm^3
• Polarizability: 19.472347 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 0.241

Product Information

• Purity: 95%