(2S)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

• ChemBase ID: 812762
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(cc1)CC[C@H](N2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCc2c(N1)cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
• InChIKey: OSJVTYVKQNOXPP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
• IUPAC Traditional name: (2S)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
• Synonyms: (S)-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 92976-98-2

CALCULATED PROPERTIES

• Acid pKa: 2.5464325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39970797
• LogD (pH = 7.4): -1.2870353
• Log P: 1.0628455
• Molar Refractivity: 49.9923 cm^3
• Polarizability: 18.620012 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%