ethyl 2-amino-5-chloro-3-methoxybenzoate

• ChemBase ID: 284291
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c(c(cc(c1)Cl)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(c1N)OC
• InChI: InChI=1S/C10H12ClNO3/c1-3-15-10(13)7-4-6(11)5-8(14-2)9(7)12/h4-5H,3,12H2,1-2H3
• InChIKey: GHHMGDBOSHYGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-chloro-3-methoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-5-chloro-3-methoxybenzoate
• Synonyms: ethyl 2-amino-5-chloro-3-methoxybenzoate

Database IDs

• MDL Number: MFCD20502119
• PubChem SID: 180669822
• PubChem CID: 54595935

CALCULATED PROPERTIES

• Acid pKa: 16.986801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6009192
• LogD (pH = 7.4): 2.6009774
• Log P: 2.6009781
• Molar Refractivity: 58.8003 cm^3
• Polarizability: 22.177193 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.495

Product Information

• Purity: 95%