7-chloroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 164359
• Molecular Formular: C10H7Cl2NO2
• Molecular Mass: 244.07408
• Monoisotopic Mass: 242.98538383
• SMILES: c1c(cc2c(c1)cc(nc2)C(=O)O)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)cnc(c2)C(=O)O.Cl
• InChI: InChI=1S/C10H6ClNO2.ClH/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8;/h1-5H,(H,13,14);1H
• InChIKey: HSPWOTIZJDNLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-chloroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 7-Chloroisoquinoline-3-carboxylic Acid Hydrochloride; 7-Chloro-3-isoquinolinecarboxylic Acid Hydrochloride

Database IDs

• CAS Number: 365998-39-6
• PubChem SID: 162258494
• PubChem CID: 57432599

CALCULATED PROPERTIES

• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.0014638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57254565
• LogD (pH = 7.4): -0.8985469
• Log P: 1.4164401
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.137003 Å^3

DETAILS

Toronto Research Chemicals - C367425

An isoquinoline derivative used in the preparation of potent factor Xa inhibitors.

REFERENCES

• Yoshikawa, K. et al.: Bioorg. Med. Chem., 17, 8221 (2009)