(2E)-3-(7-chloroquinolin-2-yl)prop-2-enoic acid

• ChemBase ID: 254784
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: n1c2cc(ccc2ccc1/C=C/C(=O)O)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C12H8ClNO2/c13-9-3-1-8-2-4-10(5-6-12(15)16)14-11(8)7-9/h1-7H,(H,15,16)/b6-5+
• InChIKey: DTGDXORPULFIOX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-chloroquinolin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-chloroquinolin-2-yl)prop-2-enoic acid
• Synonyms: 3-(7-chloroquinolin-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD09042628
• PubChem SID: 164310694
• PubChem CID: 12324256

CALCULATED PROPERTIES

• Acid pKa: 4.0468016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5652257
• LogD (pH = 7.4): -0.05877048
• Log P: 2.7992811
• Molar Refractivity: 61.3389 cm^3
• Polarizability: 24.668932 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%