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

• ChemBase ID: 811242
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(cc2c(cc1)CCNC2C(=O)O)Cl
• Canonical SMILES: OC(=O)C1NCCc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H10ClNO2/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h1-2,5,9,12H,3-4H2,(H,13,14)
• InChIKey: MEPQXNVPPYNTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 7-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 7-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 1214066-85-9

CALCULATED PROPERTIES

• Acid pKa: 1.2748146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6057375
• LogD (pH = 7.4): -0.61156404
• Log P: -0.6057325
• Molar Refractivity: 53.2503 cm^3
• Polarizability: 20.817337 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%