1,2,3,4-tetrahydroquinoline-5-carboxylic acid

• ChemBase ID: 252977
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(c2c(NCCC2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C10H11NO2/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-9/h1,3,5,11H,2,4,6H2,(H,12,13)
• InChIKey: KEBVOFVJYCXIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-5-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-5-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydroquinoline-5-carboxylic acid

Database IDs

• CAS Number: 114527-54-7
• MDL Number: MFCD08691270
• PubChem SID: 164308887
• PubChem CID: 13931069

CALCULATED PROPERTIES

• Acid pKa: 3.8657653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6005801
• LogD (pH = 7.4): -0.93763554
• Log P: 0.75459003
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 18.518307 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%