4-(pyridin-2-yl)butanoic acid hydrochloride

• ChemBase ID: 270867
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(O)CCCc1ncccc1.Cl
• Canonical SMILES: OC(=O)CCCc1ccccn1.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c11-9(12)6-3-5-8-4-1-2-7-10-8;/h1-2,4,7H,3,5-6H2,(H,11,12);1H
• InChIKey: AYBMHJIDLAUHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(pyridin-2-yl)butanoic acid hydrochloride
• Synonyms: 4-(pyridin-2-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17977015
• PubChem SID: 164326777
• PubChem CID: 50988790

CALCULATED PROPERTIES

• Acid pKa: 3.9980962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25106305
• LogD (pH = 7.4): -1.9074416
• Log P: 0.31093284
• Molar Refractivity: 43.9869 cm^3
• Polarizability: 17.312498 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.785

Product Information

• Purity: 95%