1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 30759
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12N(CCCc1cc(C(=O)O)cc2)C
• Canonical SMILES: CN1CCCc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: NSGXPBOALKQVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
• Synonyms: 1-Methyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid

Database IDs

• CAS Number: 162648-46-6
• MDL Number: MFCD00956724
• PubChem SID: 160994066
• PubChem CID: 3375768

CALCULATED PROPERTIES

• Acid pKa: 4.759457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3615724
• LogD (pH = 7.4): -0.40881503
• Log P: 2.0715168
• Molar Refractivity: 55.6534 cm^3
• Polarizability: 20.353003 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false