methyl 3-amino-5-phenylthiophene-2-carboxylate

• ChemBase ID: 81589
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(c(cc1c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: QESSCNMSOLRYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-phenylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-phenylthiophene-2-carboxylate
• Synonyms: 3-Amino-5-phenyl-thiophene-2-carboxylic acid methyl ester; 3-Amino-2-(methoxycarbonyl)-5-phenylthiophene; Methyl 3-amino-5-phenylthiophene-2-carboxylate; 3-Amino-5-phenylthiophene-2-carboxylic acid methyl ester; Methyl 3-amino-5-phenylthiophene-2-carboxylate; 3-氨基-5-苯噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 100063-22-7
• MDL Number: MFCD00068161
• PubChem SID: 162068708
• PubChem CID: 700562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3546097
• LogD (pH = 7.4): 3.3546097
• Log P: 3.3546097
• Molar Refractivity: 64.5939 cm^3
• Polarizability: 25.490309 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 147-149°C
• Partition Coefficient: 2.759

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• 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: 95+%; 97%