4-hydroxy-N-(2-hydroxyethyl)-N-methylbenzamide

• ChemBase ID: 275722
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1ccc(cc1)O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C10H13NO3/c1-11(6-7-12)10(14)8-2-4-9(13)5-3-8/h2-5,12-13H,6-7H2,1H3
• InChIKey: IFNMOQWYLKXCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-hydroxyethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-hydroxy-N-(2-hydroxyethyl)-N-methylbenzamide
• Synonyms: 4-hydroxy-N-(2-hydroxyethyl)-N-methylbenzamide

Database IDs

• MDL Number: MFCD12811304
• PubChem SID: 164331632
• PubChem CID: 54593830

CALCULATED PROPERTIES

• Acid pKa: 8.463182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2771011
• LogD (pH = 7.4): 0.24179825
• Log P: 0.2775709
• Molar Refractivity: 53.203 cm^3
• Polarizability: 19.933603 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%