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

• ChemBase ID: 71993
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c12C(C(=O)O)CC(Nc1ccc(c2)C)O
• Canonical SMILES: OC1Nc2ccc(cc2C(C1)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-6-2-3-9-7(4-6)8(11(14)15)5-10(13)12-9/h2-4,8,10,12-13H,5H2,1H3,(H,14,15)
• InChIKey: VJGAWZSNPBFKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-6-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162104144
• PubChem CID: 56763788

CALCULATED PROPERTIES

• Acid pKa: 4.3985853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.06047526
• LogD (pH = 7.4): -1.8163828
• Log P: 1.0737216
• Molar Refractivity: 56.5838 cm^3
• Polarizability: 21.025497 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT