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

• ChemBase ID: 17799
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: C1(c2c(CCN1)scc2)C1CC1
• Canonical SMILES: C1NC(C2CC2)c2c(C1)scc2
• InChI: InChI=1S/C10H13NS/c1-2-7(1)10-8-4-6-12-9(8)3-5-11-10/h4,6-7,10-11H,1-3,5H2
• InChIKey: YLISNFNPLLPBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 4-cyclopropyl-4H,5H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 4-Cyclopropyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine; 4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• MDL Number: MFCD07345654
• PubChem SID: 160981106
• PubChem CID: 6485297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8071909
• LogD (pH = 7.4): 0.4561799
• Log P: 2.324709
• Molar Refractivity: 51.2281 cm^3
• Polarizability: 20.009054 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%