methyl 2-amino-5-cyanobenzoate

• ChemBase ID: 287948
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: COC(=O)c1c(N)ccc(c1)C#N
• Canonical SMILES: COC(=O)c1cc(C#N)ccc1N
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,11H2,1H3
• InChIKey: XVICOGIQWUAIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-cyanobenzoate
• IUPAC Traditional name: methyl 2-amino-5-cyanobenzoate
• Synonyms: Methyl 2-amino-5-cyanobenzoate

Database IDs

• CAS Number: 159847-81-1
• MDL Number: MFCD11041293
• PubChem SID: 180673479
• PubChem CID: 10058039

CALCULATED PROPERTIES

• Acid pKa: 16.753616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6538926
• LogD (pH = 7.4): 1.653893
• Log P: 1.653893
• Molar Refractivity: 48.5053 cm^3
• Polarizability: 17.737701 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%