methyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate

• ChemBase ID: 26672
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(c(csc1N)c1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccncc1
• InChI: InChI=1S/C11H10N2O2S/c1-15-11(14)9-8(6-16-10(9)12)7-2-4-13-5-3-7/h2-6H,12H2,1H3
• InChIKey: VKXUCDRKQIJIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-pyridin-4-ylthiophene-3-carboxylate

Database IDs

• CAS Number: 438229-64-2
• MDL Number: MFCD03075278
• PubChem SID: 160989979
• PubChem CID: 3846010

CALCULATED PROPERTIES

• Acid pKa: 17.593227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.139394
• LogD (pH = 7.4): 2.1733332
• Log P: 2.1737876
• Molar Refractivity: 62.0287 cm^3
• Polarizability: 24.601347 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false