methyl 3-hydrazinyl-4-methylthiophene-2-carboxylate

• ChemBase ID: 81670
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: s1c(c(c(c1)C)NN)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1NN)C
• InChI: InChI=1S/C7H10N2O2S/c1-4-3-12-6(5(4)9-8)7(10)11-2/h3,9H,8H2,1-2H3
• InChIKey: LCLQMAWXMZTMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydrazinyl-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydrazinyl-4-methylthiophene-2-carboxylate
• Synonyms: Methyl 3-hydrazino-4-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 104680-36-6
• MDL Number: MFCD00068145
• PubChem SID: 162068789
• PubChem CID: 2777599

CALCULATED PROPERTIES

• Acid pKa: 19.324469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3916254
• LogD (pH = 7.4): 2.4439585
• Log P: 2.444668
• Molar Refractivity: 49.7211 cm^3
• Polarizability: 17.798243 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true