1-(3-amino-5-phenylthiophen-2-yl)ethan-1-one

• ChemBase ID: 101582
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: c1(sc(cc1N)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1sc(cc1N)c1ccccc1
• InChI: InChI=1S/C12H11NOS/c1-8(14)12-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-7H,13H2,1H3
• InChIKey: QAHOJPMILKVSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-5-phenylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-5-phenylthiophen-2-yl)ethanone
• Synonyms: 1-(3-amino-5-phenyl-2-thienyl)ethan-1-one; 2-Acetyl-3-amino-5-phenylthiophene; 2-乙酰基-3-氨基-5-苯基噻吩

Database IDs

• CAS Number: 105707-24-2
• MDL Number: MFCD00068132
• PubChem SID: 162088840
• PubChem CID: 2807849

CALCULATED PROPERTIES

• Acid pKa: 15.524231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.90878
• LogD (pH = 7.4): 2.90878
• Log P: 2.90878
• Molar Refractivity: 62.9714 cm^3
• Polarizability: 24.813961 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%