2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol

• ChemBase ID: 157337
• Molecular Formular: C15H15F3N2O2
• Molecular Mass: 312.2870096
• Monoisotopic Mass: 312.10856239
• SMILES: CC(C)C(c1ccc(cc1)OC(F)(F)F)(c1cncnc1)O
• Canonical SMILES: CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C
• InChI: InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3
• InChIKey: VEVZCONIUDBCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
• IUPAC Traditional name: flurprimidol
• Synonyms: α-(1-Methylethyl)-α-[4-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol; Flurprimidol; α-(1-甲基乙基)-α-[4-(三氟甲氧基)苯基]-5-嘧啶醇; 呋嘧醇

Database IDs

• CAS Number: 56425-91-3
• MDL Number: MFCD00072512
• Beilstein Number: 892930
• PubChem SID: 162251474
• PubChem CID: 73668

CALCULATED PROPERTIES

• Acid pKa: 12.828943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5270739
• LogD (pH = 7.4): 3.527088
• Log P: 3.5270898
• Molar Refractivity: 70.7261 cm^3
• Polarizability: 27.931898 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H15F3N2O2

DETAILS

Sigma Aldrich - 32523

Legal Information
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