methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate

• ChemBase ID: 85725
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: s1c(c(N)c(c1N1CCCCC1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1N)C#N)N1CCCCC1
• InChI: InChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3
• InChIKey: AMEIYXKGIMEQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
• Synonyms: methyl 3-amino-4-cyano-5-piperidinothiophene-2-carboxylate; Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 499771-09-4
• MDL Number: MFCD00105183
• PubChem SID: 162072841
• PubChem CID: 2819895

CALCULATED PROPERTIES

• Acid pKa: 19.44525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6911805
• LogD (pH = 7.4): 2.6911805
• Log P: 2.6911805
• Molar Refractivity: 71.1257 cm^3
• Polarizability: 26.063892 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%