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

• ChemBase ID: 238047
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(c2c(cc(C(=O)O)cc2)CCC1)C(=O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C12H13NO3/c1-8(14)13-6-2-3-9-7-10(12(15)16)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
• InChIKey: YUNHOVXBDRYDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180946
• PubChem SID: 164293957
• PubChem CID: 11715511

CALCULATED PROPERTIES

• Acid pKa: 4.1188545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17869888
• LogD (pH = 7.4): -1.8699297
• Log P: 1.2170624
• Molar Refractivity: 59.2037 cm^3
• Polarizability: 22.34865 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%