3-[(2-chloro-9H-purin-6-yl)amino]propanoic acid

• ChemBase ID: 119776
• Molecular Formular: C8H8ClN5O2
• Molecular Mass: 241.63442
• Monoisotopic Mass: 241.0366522
• SMILES: n1c2c(c(nc1Cl)NCCC(=O)O)nc[nH]2
• Canonical SMILES: OC(=O)CCNc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C8H8ClN5O2/c9-8-13-6(10-2-1-4(15)16)5-7(14-8)12-3-11-5/h3H,1-2H2,(H,15,16)(H2,10,11,12,13,14)
• InChIKey: VBNPITSJNZARMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-9H-purin-6-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-chloro-9H-purin-6-yl)amino]propanoic acid
• Synonyms: 3-((2-chloro-9H-purin-6-yl)amino)propanoic acid

Database IDs

• PubChem SID: 162107908
• PubChem CID: 16394700

CALCULATED PROPERTIES

• Acid pKa: 3.5717325
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5355695
• LogD (pH = 7.4): -2.963249
• Log P: 0.39423773
• Molar Refractivity: 58.3753 cm^3
• Polarizability: 21.544287 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true