methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 82465
• Molecular Formular: C8H8N2O2S2
• Molecular Mass: 228.29132
• Monoisotopic Mass: 228.00271951
• SMILES: s1c(c(c(c1SC)C#N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1N)C#N)SC
• InChI: InChI=1S/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3
• InChIKey: VBXBCNWDAJLZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: 3-Amino-4-cyano-2-(methoxycarbonyl)-5-(methylsulphanyl)thiophene; Methyl 3-amino-4-cyano-5-(methylsulphanyl)thiophene-2-carboxylate; Methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate; 3-Amino-4-cyano-5-(methylthio)thiophene-2-carboxylic acid methyl ester; Methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate; 3-氨基-4-氰基-5-甲硫基噻吩-2-甲酸甲酯

Database IDs

• CAS Number: 129332-45-2
• MDL Number: MFCD00052752
• PubChem SID: 162069584
• PubChem CID: 2778604

CALCULATED PROPERTIES

• Acid pKa: 18.907372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3609874
• LogD (pH = 7.4): 2.3609874
• Log P: 2.3609874
• Molar Refractivity: 57.314 cm^3
• Polarizability: 21.381662 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207°C; 205-208°C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%