methyl 3-hydrazinylthiophene-2-carboxylate

• ChemBase ID: 81667
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: s1c(c(cc1)NN)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NN
• InChI: InChI=1S/C6H8N2O2S/c1-10-6(9)5-4(8-7)2-3-11-5/h2-3,8H,7H2,1H3
• InChIKey: RWGYQWWIXLVGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydrazinylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydrazinylthiophene-2-carboxylate
• Synonyms: Methyl 3-hydrazinothiophene-2-carboxylate

Database IDs

• CAS Number: 75681-13-9
• MDL Number: MFCD00052080
• PubChem SID: 162068786
• PubChem CID: 2777595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.876375
• LogD (pH = 7.4): 1.930511
• Log P: 1.9312468
• Molar Refractivity: 44.6799 cm^3
• Polarizability: 16.055199 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%