ethyl 2-amino-6-chlorobenzoate

• ChemBase ID: 806527
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(C(=O)OCC)c(cccc1Cl)N
• Canonical SMILES: CCOC(=O)c1c(N)cccc1Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2,11H2,1H3
• InChIKey: PKUFWXUXRIMHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-chlorobenzoate
• IUPAC Traditional name: ethyl 2-amino-6-chlorobenzoate
• Synonyms: ETHYL 2-AMINO-6-CHLOROBENZOATE

Database IDs

• CAS Number: 172217-11-7

CALCULATED PROPERTIES

• Acid pKa: 18.653666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7586067
• LogD (pH = 7.4): 2.7586489
• Log P: 2.7586493
• Molar Refractivity: 52.3371 cm^3
• Polarizability: 19.653801 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%