1-{4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea

• ChemBase ID: 156073
• Molecular Formular: C17H17FN2O3
• Molecular Mass: 316.3268832
• Monoisotopic Mass: 316.12232063
• SMILES: CC(/C=C/c1cccc(c1)Oc1ccc(cc1)F)N(C(=O)N)O
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)/C=C/C(N(C(=O)N)O)C
• InChI: InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)
• InChIKey: UAIYNMRLUHHRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea
• IUPAC Traditional name: 1-{4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea
• Synonyms: N-[3-[3-4(-Fluorophenoxy)phenyl]-1-methyl-2-propenyl]-N-hydroxyurea; BW B70C

Database IDs

• CAS Number: 134470-38-5
• MDL Number: MFCD00890868
• PubChem SID: 162250211; 24278269
• PubChem CID: 5353454

CALCULATED PROPERTIES

• Acid pKa: 9.100005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2505047
• LogD (pH = 7.4): 3.24207
• Log P: 3.2506135
• Molar Refractivity: 85.6111 cm^3
• Polarizability: 32.33453 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: white solid

Safety Information

• RTECS: YT3976666
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ALOX5AP(241)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C17H17FN2O3

DETAILS

Sigma Aldrich - B4558

Biochem/physiol Actions
Selective 5-lipoxygenase inhibitor.