1-chloroisoquinoline-4-carbonitrile

• ChemBase ID: 68319
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: c1(ncc(c2ccccc12)C#N)Cl
• Canonical SMILES: N#Cc1cnc(c2c1cccc2)Cl
• InChI: InChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h1-4,6H
• InChIKey: FMQOMPVZLLUVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-4-carbonitrile
• IUPAC Traditional name: 1-chloroisoquinoline-4-carbonitrile
• Synonyms: 1-Chloroisoquinoline-4-carbonitrile

Database IDs

• CAS Number: 53491-80-8
• MDL Number: MFCD13193485
• PubChem SID: 162034051
• PubChem CID: 13126946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.425368
• LogD (pH = 7.4): 2.425368
• Log P: 2.425368
• Molar Refractivity: 51.939 cm^3
• Polarizability: 20.712914 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%