methyl 4,5-diaminothiophene-2-carboxylate dihydrochloride

• ChemBase ID: 292307
• Molecular Formular: C6H10Cl2N2O2S
• Molecular Mass: 245.1268
• Monoisotopic Mass: 243.98400393
• SMILES: O=C(c1cc(N)c(N)s1)OC.Cl.Cl
• Canonical SMILES: COC(=O)c1sc(c(c1)N)N.Cl.Cl
• InChI: InChI=1S/C6H8N2O2S.2ClH/c1-10-6(9)4-2-3(7)5(8)11-4;;/h2H,7-8H2,1H3;2*1H
• InChIKey: YDLQRAQFZCQSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-diaminothiophene-2-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 4,5-diaminothiophene-2-carboxylate dihydrochloride
• Synonyms: Methyl 4,5-diaminothiophene-2-carboxylate dihydrochloride

Database IDs

• CAS Number: 934537-52-7
• PubChem SID: 180677838
• PubChem CID: 71464031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39774817
• LogD (pH = 7.4): 0.3977482
• Log P: 0.3977482
• Molar Refractivity: 43.5339 cm^3
• Polarizability: 15.785177 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%