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

• ChemBase ID: 265839
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(c2c(NC(C1)C)cccc2)C(=O)O
• Canonical SMILES: CC1Nc2ccccc2C(C1)C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-7-6-9(11(13)14)8-4-2-3-5-10(8)12-7/h2-5,7,9,12H,6H2,1H3,(H,13,14)
• InChIKey: MMQKHHBIFYTAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035848
• PubChem SID: 164321749
• PubChem CID: 23009310

CALCULATED PROPERTIES

• Acid pKa: 4.7696075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5812206
• LogD (pH = 7.4): -1.1685668
• Log P: 1.0867127
• Molar Refractivity: 54.8211 cm^3
• Polarizability: 20.456444 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%