3-(2-chloropyridin-4-yl)prop-2-enoic acid

• ChemBase ID: 240565
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: C(=O)(/C=C/c1cc(ncc1)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1ccnc(c1)Cl
• InChI: InChI=1S/C8H6ClNO2/c9-7-5-6(3-4-10-7)1-2-8(11)12/h1-5H,(H,11,12)
• InChIKey: VWOAJEKVHQVOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyridin-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chloropyridin-4-yl)prop-2-enoic acid
• Synonyms: 3-(2-chloropyridin-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD18206281
• PubChem SID: 164296475
• PubChem CID: 19995970

CALCULATED PROPERTIES

• Acid pKa: 3.482465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27480507
• LogD (pH = 7.4): -1.6405618
• Log P: 1.7426357
• Molar Refractivity: 46.7691 cm^3
• Polarizability: 17.281902 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%