3-[(5-chloropyridin-2-yl)amino]propanoic acid

• ChemBase ID: 15204
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(ccc(cn1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ccc(cn1)Cl
• InChI: InChI=1S/C8H9ClN2O2/c9-6-1-2-7(11-5-6)10-4-3-8(12)13/h1-2,5H,3-4H2,(H,10,11)(H,12,13)
• InChIKey: NRPAHEVMQSRBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloropyridin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(5-chloropyridin-2-yl)amino]propanoic acid
• Synonyms: 3-(5-Chloro-pyridin-2-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD02951444
• PubChem SID: 160978511
• PubChem CID: 1084926

CALCULATED PROPERTIES

• Acid pKa: 3.5967314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6884237
• LogD (pH = 7.4): -2.1559303
• Log P: 0.036503516
• Molar Refractivity: 49.9972 cm^3
• Polarizability: 18.575344 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false