4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carbaldehyde

• ChemBase ID: 53302
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: C1NCc2c(C1)sc(c2)C=O
• Canonical SMILES: O=Cc1cc2c(s1)CCNC2
• InChI: InChI=1S/C8H9NOS/c10-5-7-3-6-4-9-2-1-8(6)11-7/h3,5,9H,1-2,4H2
• InChIKey: KYCZHHLBAACQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carbaldehyde
• IUPAC Traditional name: 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carbaldehyde
• Synonyms: 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carbaldehyde

Database IDs

• CAS Number: 197237-97-1
• MDL Number: MFCD11878064
• PubChem SID: 162058065
• PubChem CID: 11845086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4986861
• LogD (pH = 7.4): 0.16346975
• Log P: 1.3293062
• Molar Refractivity: 45.984 cm^3
• Polarizability: 17.139647 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%