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

• ChemBase ID: 811172
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c1cc2c(cc1Br)CC(CN2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2cc(Br)ccc2NC1
• InChI: InChI=1S/C10H10BrNO2/c11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14/h1-2,4,7,12H,3,5H2,(H,13,14)
• InChIKey: YNRLZOUJYWWKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 6-BROMO-1,2,3,4-TETRAHYDRO-QUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885278-13-7

CALCULATED PROPERTIES

• Acid pKa: 2.9804485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05759962
• LogD (pH = 7.4): -1.2988346
• Log P: 1.0387391
• Molar Refractivity: 57.8711 cm^3
• Polarizability: 21.512161 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%