1-(3-aminothiophen-2-yl)ethan-1-one

• ChemBase ID: 83448
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: s1ccc(c1C(=O)C)N
• Canonical SMILES: CC(=O)c1sccc1N
• InChI: InChI=1S/C6H7NOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,7H2,1H3
• InChIKey: MMLSKDGCLMDHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-aminothiophen-2-yl)ethanone
• Synonyms: 2-Acetylthiophene-3-amine; 2-Acetyl-3-aminothiophene; 1-(3-Aminothien-2-yl)ethan-1-one; 2-Acetyl-3-aminothiophene; 1-(3-Aminothiophen-2-yl)ethanone; 2-乙酰基-3-氨基噻吩

Database IDs

• CAS Number: 31968-33-9
• EC Number: 000-000-0
• MDL Number: MFCD00052585
• Beilstein Number: 1635973
• PubChem SID: 162070566
• PubChem CID: 2735233

CALCULATED PROPERTIES

• Acid pKa: 15.464415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2648487
• LogD (pH = 7.4): 1.2648487
• Log P: 1.2648487
• Molar Refractivity: 38.0511 cm^3
• Polarizability: 13.878776 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 84-88°C
• Boiling Point: 120-125°C/0.8mm; 120-125°C/0.8mm

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%