3-[(9H-purin-6-yl)amino]propanoic acid

• ChemBase ID: 18598
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H9N5O2/c14-5(15)1-2-9-7-6-8(11-3-10-6)13-4-12-7/h3-4H,1-2H2,(H,14,15)(H2,9,10,11,12,13)
• InChIKey: ALBHTZMRHDQGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9H-purin-6-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(9H-purin-6-ylamino)propanoic acid
• Synonyms: 3-(9H-Purin-6-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD00690963
• PubChem SID: 160981905
• PubChem CID: 95806

CALCULATED PROPERTIES

• Acid pKa: 3.0002975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0836675
• LogD (pH = 7.4): -3.5604482
• Log P: -1.868892
• Molar Refractivity: 52.8767 cm^3
• Polarizability: 19.469055 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false