2-[(5-chloropyridin-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 257153
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(N(CC(=O)O)C)ccc(c1)Cl
• Canonical SMILES: OC(=O)CN(c1ccc(cn1)Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-11(5-8(12)13)7-3-2-6(9)4-10-7/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: JXEHYXKQIRBXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloropyridin-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5-chloropyridin-2-yl)(methyl)amino]acetic acid
• Synonyms: [(5-chloropyridin-2-yl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09740913
• PubChem SID: 164313063
• PubChem CID: 16794086

CALCULATED PROPERTIES

• Acid pKa: 3.2748363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47821602
• LogD (pH = 7.4): -1.8323922
• Log P: 0.39070234
• Molar Refractivity: 49.5326 cm^3
• Polarizability: 18.57492 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%