1-[4-(5-tert-butyl-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl)-3-chlorophenyl]-3,3-dimethylurea

• ChemBase ID: 158069
• Molecular Formular: C15H19ClN4O3
• Molecular Mass: 338.78936
• Monoisotopic Mass: 338.11456817
• SMILES: CC(C)(C)c1nn(c(=O)o1)c1ccc(cc1Cl)NC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C
• InChI: InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)
• InChIKey: DHWRNDJOGMTCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-tert-butyl-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl)-3-chlorophenyl]-3,3-dimethylurea
• IUPAC Traditional name: dimefuron
• Synonyms: Dimefuron; 恶唑隆

Database IDs

• CAS Number: 34205-21-5
• EC Number: 251-879-4
• MDL Number: MFCD00144130
• Beilstein Number: 628305
• PubChem SID: 162252205; 24862857
• PubChem CID: 91612

CALCULATED PROPERTIES

• Acid pKa: 12.904017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.444168
• LogD (pH = 7.4): 3.444167
• Log P: 3.444168
• Molar Refractivity: 87.7304 cm^3
• Polarizability: 33.090073 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS4000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H19ClN4O3

DETAILS

Sigma Aldrich - 36788

Legal Information
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