7-chlorothieno[3,2-b]pyridine-6-carbonitrile

• ChemBase ID: 64698
• Molecular Formular: C8H3ClN2S
• Molecular Mass: 194.64082
• Monoisotopic Mass: 193.97054679
• SMILES: n1cc(c(c2sccc12)Cl)C#N
• Canonical SMILES: N#Cc1cnc2c(c1Cl)scc2
• InChI: InChI=1S/C8H3ClN2S/c9-7-5(3-10)4-11-6-1-2-12-8(6)7/h1-2,4H
• InChIKey: PQNQDMVDUXLEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chlorothieno[3,2-b]pyridine-6-carbonitrile
• IUPAC Traditional name: 7-chlorothieno[3,2-b]pyridine-6-carbonitrile
• Synonyms: 7-Chlorothieno[3,2-b]pyridine-6-carbonitrile

Database IDs

• CAS Number: 700844-09-3
• MDL Number: MFCD08234992
• PubChem SID: 162030437
• PubChem CID: 11816401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4775891
• LogD (pH = 7.4): 2.4775894
• Log P: 2.4775894
• Molar Refractivity: 47.3956 cm^3
• Polarizability: 19.350676 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%; 95+%