4-[(3E)-3-(hydroxyimino)(2,2,4,4,4-2H5)butyl]phenol

• ChemBase ID: 171059
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1c(ccc(c1)CC/C(=N/O)/C)O
• Canonical SMILES: O/N=C(/CCc1ccc(cc1)O)\C
• InChI: InChI=1S/C10H13NO2/c1-8(11-13)2-3-9-4-6-10(12)7-5-9/h4-7,12-13H,2-3H2,1H3/b11-8+
• InChIKey: QSZRELCLIQMHDW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-3-(hydroxyimino)(2,2,4,4,4-^2H₅)butyl]phenol
• IUPAC Traditional name: 4-[(3E)-3-(hydroxyimino)(2,2,4,4,4-^2H₅)butyl]phenol
• Synonyms: NSC 45681-d5; (E/Z)-4-(4'-Hydroxyphenyl)-2-butanone-d5 Oxime

Database IDs

• PubChem SID: 164226969
• PubChem CID: 46781857

CALCULATED PROPERTIES

• Acid pKa: 10.186945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0906305
• LogD (pH = 7.4): 2.0903893
• Log P: 2.0911028
• Molar Refractivity: 51.3203 cm^3
• Polarizability: 19.63838 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H949077

An intermediate for the synthesis of labelled Ractopamine