2-[(3-chloropyridin-2-yl)amino]acetic acid

• ChemBase ID: 279984
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(NCC(=O)O)ncccc1Cl
• Canonical SMILES: OC(=O)CNc1ncccc1Cl
• InChI: InChI=1S/C7H7ClN2O2/c8-5-2-1-3-9-7(5)10-4-6(11)12/h1-3H,4H2,(H,9,10)(H,11,12)
• InChIKey: MJJFCJKKPAESNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloropyridin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(3-chloropyridin-2-yl)amino]acetic acid
• Synonyms: [(3-chloropyridin-2-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD08445153
• PubChem SID: 164335894
• PubChem CID: 16228570

CALCULATED PROPERTIES

• Acid pKa: 3.1432147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1492555
• LogD (pH = 7.4): -2.4602642
• Log P: -0.54522854
• Molar Refractivity: 45.2978 cm^3
• Polarizability: 16.771978 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%