ethyl 3-amino-4-methylbenzoate

• ChemBase ID: 287926
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O=C(OCC)c1ccc(C)c(N)c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3,11H2,1-2H3
• InChIKey: MCNBNDUVWQEKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-methylbenzoate
• IUPAC Traditional name: ethyl 3-amino-4-methylbenzoate
• Synonyms: Ethyl 3-amino-4-methylbenzoate

Database IDs

• CAS Number: 41191-92-8
• MDL Number: MFCD01926538
• PubChem SID: 180673457
• PubChem CID: 12607966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0171304
• LogD (pH = 7.4): 2.018015
• Log P: 2.018026
• Molar Refractivity: 52.5735 cm^3
• Polarizability: 19.492767 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%