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

• ChemBase ID: 101007
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(C(=O)NCc2sccc2)c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cccs1)N
• InChI: InChI=1S/C12H11ClN2OS/c13-8-3-4-11(14)10(6-8)12(16)15-7-9-2-1-5-17-9/h1-6H,7,14H2,(H,15,16)
• InChIKey: USRPVAXGRIAOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-5-chloro-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: N1-(2-thienylmethyl)-2-amino-5-chlorobenzamide

Database IDs

• CAS Number: 218158-01-1
• MDL Number: MFCD00116352
• PubChem SID: 162088509
• PubChem CID: 2797821

CALCULATED PROPERTIES

• Acid pKa: 14.762696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1098804
• LogD (pH = 7.4): 3.1100335
• Log P: 3.1100354
• Molar Refractivity: 71.0408 cm^3
• Polarizability: 26.28164 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%