ethyl 2-amino-5-cyanobenzoate

• ChemBase ID: 292908
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CCOC(=O)c1c(N)ccc(c1)C#N
• Canonical SMILES: CCOC(=O)c1cc(ccc1N)C#N
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,12H2,1H3
• InChIKey: WTZCVXPQEHPHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-cyanobenzoate
• IUPAC Traditional name: ethyl 2-amino-5-cyanobenzoate
• Synonyms: Ethyl 2-amino-5-cyanobenzoate

Database IDs

• CAS Number: 1108668-03-6
• PubChem SID: 180678439
• PubChem CID: 60008260

CALCULATED PROPERTIES

• Acid pKa: 16.748049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0107005
• LogD (pH = 7.4): 2.010701
• Log P: 2.010701
• Molar Refractivity: 53.2539 cm^3
• Polarizability: 19.572092 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%