(2E)-3-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)prop-2-enoic acid

• ChemBase ID: 265819
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12N(CCCc1cc(/C=C/C(=O)O)cc2)C
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C13H15NO2/c1-14-8-2-3-11-9-10(4-6-12(11)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/b7-5+
• InChIKey: PCWGKTAQBXMCJP-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD14705858
• PubChem SID: 164321729
• PubChem CID: 12417659

CALCULATED PROPERTIES

• Acid pKa: 4.3056035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7464917
• LogD (pH = 7.4): 0.05668042
• Log P: 2.0040305
• Molar Refractivity: 65.3991 cm^3
• Polarizability: 23.888254 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%