3-(6-methylpyridin-3-yl)prop-2-enoic acid hydrochloride

• ChemBase ID: 247492
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: n1c(ccc(/C=C/C(=O)O)c1)C.Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)C.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c1-7-2-3-8(6-10-7)4-5-9(11)12;/h2-6H,1H3,(H,11,12);1H
• InChIKey: UXJSXGBFBRZYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylpyridin-3-yl)prop-2-enoic acid hydrochloride
• IUPAC Traditional name: 3-(6-methylpyridin-3-yl)prop-2-enoic acid hydrochloride
• Synonyms: 3-(6-methylpyridin-3-yl)prop-2-enoic acid hydrochloride

Database IDs

• PubChem SID: 164303402
• PubChem CID: 71758235

CALCULATED PROPERTIES

• Acid pKa: 4.10868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42563146
• LogD (pH = 7.4): -1.8791901
• Log P: -0.2718379
• Molar Refractivity: 45.4945 cm^3
• Polarizability: 17.064186 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%