methyl 2-amino-6-chloro-3-methylbenzoate

• ChemBase ID: 236725
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(c(c(ccc1Cl)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)ccc(c1N)C
• InChI: InChI=1S/C9H10ClNO2/c1-5-3-4-6(10)7(8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: CDGMLDXXIMVYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-chloro-3-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-6-chloro-3-methylbenzoate
• Synonyms: methyl 2-amino-6-chloro-3-methylbenzoate

Database IDs

• MDL Number: MFCD12159916
• PubChem SID: 164292635
• PubChem CID: 23446878

CALCULATED PROPERTIES

• Acid pKa: 18.631401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9152334
• LogD (pH = 7.4): 2.9152625
• Log P: 2.915263
• Molar Refractivity: 52.6297 cm^3
• Polarizability: 19.577475 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%