N-ethyl-2-hydroxy-3-methylbenzamide

• ChemBase ID: 262181
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(c(ccc1)C)O)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C10H13NO2/c1-3-11-10(13)8-6-4-5-7(2)9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)
• InChIKey: HXQOINZDWMMGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-hydroxy-3-methylbenzamide
• IUPAC Traditional name: N-ethyl-2-hydroxy-3-methylbenzamide
• Synonyms: N-ethyl-2-hydroxy-3-methylbenzamide

Database IDs

• MDL Number: MFCD11130752
• PubChem SID: 164318091
• PubChem CID: 28390825

CALCULATED PROPERTIES

• Acid pKa: 8.569473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2638586
• LogD (pH = 7.4): 2.235979
• Log P: 2.2642262
• Molar Refractivity: 51.8038 cm^3
• Polarizability: 19.216175 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%