3-chloro-4-hydroxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 243397
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: C(=O)(c1cc(c(cc1)O)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C10H12ClNO3/c1-15-5-4-12-10(14)7-2-3-9(13)8(11)6-7/h2-3,6,13H,4-5H2,1H3,(H,12,14)
• InChIKey: MXWLUHBSOSTGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-hydroxy-N-(2-methoxyethyl)benzamide

Database IDs

• MDL Number: MFCD11130668
• PubChem SID: 164299307
• PubChem CID: 28390623

CALCULATED PROPERTIES

• Acid pKa: 6.96982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2866989
• LogD (pH = 7.4): 0.74246114
• Log P: 1.301066
• Molar Refractivity: 57.8623 cm^3
• Polarizability: 21.949194 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%