methyl 2-amino-5-nitrothiophene-3-carboxylate

• ChemBase ID: 74529
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: [N+](=O)(c1cc(c(s1)N)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(sc1N)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4S/c1-12-6(9)3-2-4(8(10)11)13-5(3)7/h2H,7H2,1H3
• InChIKey: OVLUSSXPOANNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-nitrothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-nitrothiophene-3-carboxylate
• Synonyms: 2-Amino-3-methoxycarbonyl-5-nitrothiophene; methyl 2-amino-5-nitrothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03788264
• PubChem SID: 162039448
• PubChem CID: 2737610

CALCULATED PROPERTIES

• Acid pKa: 15.208437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.850215
• LogD (pH = 7.4): 1.850215
• Log P: 1.850215
• Molar Refractivity: 45.534 cm^3
• Polarizability: 16.737673 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%