3-(6-chloropyridin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 245603
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: n1c(Cl)ccc(c1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1ccc(nc1)Cl.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c9-7-3-1-6(5-10-7)2-4-8(11)12;/h1,3,5H,2,4H2,(H,11,12);1H
• InChIKey: FIPKXEHUGQSVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(6-chloropyridin-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(6-chloropyridin-3-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144102
• PubChem SID: 164301513
• PubChem CID: 71757751

CALCULATED PROPERTIES

• Acid pKa: 3.47023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.363914
• LogD (pH = 7.4): -1.7236326
• Log P: 1.6621122
• Molar Refractivity: 45.6758 cm^3
• Polarizability: 17.462446 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%