4-[(2-chloro-9H-purin-6-yl)amino]butanoic acid

• ChemBase ID: 119777
• Molecular Formular: C9H10ClN5O2
• Molecular Mass: 255.661
• Monoisotopic Mass: 255.05230227
• SMILES: n1c2c(c(nc1Cl)NCCCC(=O)O)nc[nH]2
• Canonical SMILES: OC(=O)CCCNc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C9H10ClN5O2/c10-9-14-7(11-3-1-2-5(16)17)6-8(15-9)13-4-12-6/h4H,1-3H2,(H,16,17)(H2,11,12,13,14,15)
• InChIKey: PYKXZRVCHJACCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-9H-purin-6-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(2-chloro-9H-purin-6-yl)amino]butanoic acid
• Synonyms: 4-((2-chloro-9H-purin-6-yl)amino)butanoic acid

Database IDs

• PubChem SID: 162108001
• PubChem CID: 16394701

CALCULATED PROPERTIES

• Acid pKa: 3.7185037
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1030977
• LogD (pH = 7.4): -2.6194878
• Log P: 0.68289894
• Molar Refractivity: 63.1303 cm^3
• Polarizability: 23.36086 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true