3-(5-bromopyridin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 246972
• Molecular Formular: C8H9BrClNO2
• Molecular Mass: 266.51956
• Monoisotopic Mass: 264.95051821
• SMILES: n1cc(cc(CCC(=O)O)c1)Br.Cl
• Canonical SMILES: OC(=O)CCc1cncc(c1)Br.Cl
• InChI: InChI=1S/C8H8BrNO2.ClH/c9-7-3-6(4-10-5-7)1-2-8(11)12;/h3-5H,1-2H2,(H,11,12);1H
• InChIKey: MDRHFEDLHKOZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromopyridin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(5-bromopyridin-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(5-bromopyridin-3-yl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164302882
• PubChem CID: 71758122

CALCULATED PROPERTIES

• Acid pKa: 2.7577658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8738825
• LogD (pH = 7.4): -1.8700033
• Log P: 0.93830556
• Molar Refractivity: 47.4325 cm^3
• Polarizability: 18.425053 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%