3-hydroxy-N,N,4-trimethylbenzamide

• ChemBase ID: 258507
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1cc(c(cc1)C)O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C10H13NO2/c1-7-4-5-8(6-9(7)12)10(13)11(2)3/h4-6,12H,1-3H3
• InChIKey: HXDWHPWJUCEZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N,N,4-trimethylbenzamide
• IUPAC Traditional name: 3-hydroxy-N,N,4-trimethylbenzamide
• Synonyms: 3-hydroxy-N,N,4-trimethylbenzamide

Database IDs

• MDL Number: MFCD11131088
• PubChem SID: 164314417
• PubChem CID: 28394597

CALCULATED PROPERTIES

• Acid pKa: 9.199399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4810078
• LogD (pH = 7.4): 1.4742978
• Log P: 1.4810944
• Molar Refractivity: 51.9519 cm^3
• Polarizability: 19.213915 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%