3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

• ChemBase ID: 237488
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(c(c2c(s1)CCCC2)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C12H13ClN2OS/c13-6-5-11(16)15-12-9(7-14)8-3-1-2-4-10(8)17-12/h1-6H2,(H,15,16)
• InChIKey: OIRKVPMIFKTKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• Synonyms: 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide; 3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-2-benzo[b]thienyl)propionamide; 3-氯-N-(3-氰-4,5,6,7-四氢苯并[b]噻吩-2-基)丙酰胺

Database IDs

• CAS Number: 58125-41-0
• MDL Number: MFCD01910629
• PubChem SID: 164293398
• PubChem CID: 1714004

CALCULATED PROPERTIES

• Acid pKa: 10.486284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3725362
• LogD (pH = 7.4): 3.3722024
• Log P: 3.3725405
• Molar Refractivity: 69.7812 cm^3
• Polarizability: 25.915913 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-186°C
• Hydrophobicity(logP): 2.396

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%