1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase ID: 259926
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(N(CCC1C(=O)O)C)cccc2
• Canonical SMILES: OC(=O)C1CCN(c2c1cccc2)C
• InChI: InChI=1S/C11H13NO2/c1-12-7-6-9(11(13)14)8-4-2-3-5-10(8)12/h2-5,9H,6-7H2,1H3,(H,13,14)
• InChIKey: QMDIFBVFIALGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
• Synonyms: 1-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD16547502
• PubChem SID: 164315836
• PubChem CID: 47002131

CALCULATED PROPERTIES

• Acid pKa: 4.8637843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7727656
• LogD (pH = 7.4): -0.95861465
• Log P: 1.1698042
• Molar Refractivity: 54.6371 cm^3
• Polarizability: 20.45586 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%