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

• ChemBase ID: 83121
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1c2c(cc(cc2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C10H11NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2,(H,12,13)
• InChIKey: ARNALYPZOYPNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydro-6-quinolinecarboxylic acid; 1,2,3,4-Tetrahydroquinoline-6-carboxylic acid

Database IDs

• CAS Number: 5382-49-0
• MDL Number: MFCD00957087
• PubChem SID: 162070240
• PubChem CID: 2779641

CALCULATED PROPERTIES

• Acid pKa: 4.8405585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7266186
• LogD (pH = 7.4): -1.0319067
• Log P: 1.3421143
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 18.516552 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%; 98%