5-amino-2-chloro-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 236006
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(C(=O)NCc2sccc2)c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)NCc1cccs1)Cl
• InChI: InChI=1S/C12H11ClN2OS/c13-11-4-3-8(14)6-10(11)12(16)15-7-9-2-1-5-17-9/h1-6H,7,14H2,(H,15,16)
• InChIKey: NHYJCSGSBYOMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 5-amino-2-chloro-N-(thiophen-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD11650815
• PubChem SID: 164291916
• PubChem CID: 43363740

CALCULATED PROPERTIES

• Acid pKa: 13.551343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4594257
• LogD (pH = 7.4): 2.4600275
• Log P: 2.4600353
• Molar Refractivity: 71.0408 cm^3
• Polarizability: 26.297068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%