6-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 811953
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1cc2c(cc1Cl)CCNC2C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H10ClNO2/c11-7-1-2-8-6(5-7)3-4-12-9(8)10(13)14/h1-2,5,9,12H,3-4H2,(H,13,14)
• InChIKey: CRFVGSIDJSTEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 6-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 1260644-33-4

CALCULATED PROPERTIES

• Acid pKa: 1.2756205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6057631
• LogD (pH = 7.4): -0.6110735
• Log P: -0.6057628
• Molar Refractivity: 53.2503 cm^3
• Polarizability: 20.819258 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%