methyl 3-amino-4-cyanothiophene-2-carboxylate

• ChemBase ID: 82356
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: s1c(c(c(c1)C#N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1N)C#N
• InChI: InChI=1S/C7H6N2O2S/c1-11-7(10)6-5(9)4(2-8)3-12-6/h3H,9H2,1H3
• InChIKey: AEWVEROSMGRHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-cyanothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-cyanothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-4-cyanothiophene-2-carboxylate

Database IDs

• CAS Number: 102123-28-4
• MDL Number: MFCD00052590
• PubChem SID: 162069475
• PubChem CID: 2778419

CALCULATED PROPERTIES

• Polarizability: 16.494709 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.388386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5667744
• LogD (pH = 7.4): 1.5667744
• Log P: 1.5667744
• Molar Refractivity: 45.3952 cm^3

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 151-152°C
• Hydrophobicity(logP): 1.394

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%