3-benzoylthiophen-2-amine

• ChemBase ID: 42493
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: c1(c(scc1)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1sccc1C(=O)c1ccccc1
• InChI: InChI=1S/C11H9NOS/c12-11-9(6-7-14-11)10(13)8-4-2-1-3-5-8/h1-7H,12H2
• InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylthiophen-2-amine
• IUPAC Traditional name: 3-benzoylthiophen-2-amine
• Synonyms: (2-Amino-3-thienyl)(phenyl)methanone; (2-aminothien-3-yl)(phenyl)methanone

Database IDs

• CAS Number: 21582-44-5
• MDL Number: MFCD01927388
• PubChem SID: 162047256
• PubChem CID: 644720

CALCULATED PROPERTIES

• Acid pKa: 19.101496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.200111
• LogD (pH = 7.4): 3.200111
• Log P: 3.200111
• Molar Refractivity: 57.5996 cm^3
• Polarizability: 21.7702 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C; 152 - 154°C
• Hydrophobicity(logP): 2.916

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%