1-[3-amino-5-(4-chlorophenyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 81598
• Molecular Formular: C12H10ClNOS
• Molecular Mass: 251.7319
• Monoisotopic Mass: 251.01716263
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)N)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1cc(c(s1)C(=O)C)N
• InChI: InChI=1S/C12H10ClNOS/c1-7(15)12-10(14)6-11(16-12)8-2-4-9(13)5-3-8/h2-6H,14H2,1H3
• InChIKey: DLQVOIFYJQATMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-amino-5-(4-chlorophenyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-amino-5-(4-chlorophenyl)thiophen-2-yl]ethanone
• Synonyms: 1-[3-amino-5-(4-chlorophenyl)-2-thienyl]ethan-1-one

Database IDs

• CAS Number: 175137-02-7
• MDL Number: MFCD00068162
• PubChem SID: 162068717
• PubChem CID: 2777494

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.5128248
• LogD (pH = 7.4): 3.5128248
• Log P: 3.5128248
• Molar Refractivity: 67.7762 cm^3
• Polarizability: 26.6611 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.523665
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 97%