methyl 5-chloro-4-acetamido-2-hydroxybenzoate

• ChemBase ID: 68481
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: C(=O)(c1c(cc(c(c1)Cl)NC(=O)C)O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(cc1O)NC(=O)C
• InChI: InChI=1S/C10H10ClNO4/c1-5(13)12-8-4-9(14)6(3-7(8)11)10(15)16-2/h3-4,14H,1-2H3,(H,12,13)
• InChIKey: LNWKABRRGNSRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-4-acetamido-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-chloro-4-acetamido-2-hydroxybenzoate
• Synonyms: Methyl 4-acetylamino-5-chloro-2-hydroxybenzoate; 4-AcetylaMino-5-Chloro-2-Hydroxybenzoic acid Methyl ester

Database IDs

• CAS Number: 24190-77-0
• MDL Number: MFCD02093078
• PubChem SID: 162034212
• PubChem CID: 13329485

CALCULATED PROPERTIES

• Acid pKa: 8.959194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.164763
• LogD (pH = 7.4): 2.153191
• Log P: 2.1649125
• Molar Refractivity: 59.732 cm^3
• Polarizability: 22.252436 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%