methyl 4-amino-5-chlorothiophene-2-carboxylate

• ChemBase ID: 66587
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: c1(cc(c(s1)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)Cl)N
• InChI: InChI=1S/C6H6ClNO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,8H2,1H3
• InChIKey: RUAIJHHRCIHFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-chlorothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-amino-5-chlorothiophene-2-carboxylate
• Synonyms: Methyl 4-amino-5-chlorothiophene-2-carboxylate

Database IDs

• CAS Number: 89499-44-5
• MDL Number: MFCD00508459
• PubChem SID: 162032324
• PubChem CID: 770013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8307189
• LogD (pH = 7.4): 1.8307189
• Log P: 1.8307189
• Molar Refractivity: 43.6383 cm^3
• Polarizability: 16.638569 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%