N-(4-ethoxyphenyl)-3-hydroxybutanamide

• ChemBase ID: 130751
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: CCOc1ccc(cc1)NC(=O)CC(C)O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(O)C
• InChI: InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
• InChIKey: LIAWQASKBFCRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-3-hydroxybutanamide
• IUPAC Traditional name: bucetin
• Synonyms: Bucetin; N-(3-羟丁酰)-对氨基苯乙醚; 羟丁酰胺苯醚; 布西丁

Database IDs

• CAS Number: 1083-57-4
• EC Number: 214-109-8
• MDL Number: MFCD00021906
• PubChem SID: 24891748; 162225029
• PubChem CID: 14130

CALCULATED PROPERTIES

• Acid pKa: 14.577764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2464325
• LogD (pH = 7.4): 1.2464325
• Log P: 1.2464325
• Molar Refractivity: 62.9532 cm^3
• Polarizability: 23.874886 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EU0900000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H332-H350
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges