2-amino-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 6927
• Molecular Formular: C5H4F3N3O
• Molecular Mass: 179.0999696
• Monoisotopic Mass: 179.03064642
• SMILES: FC(F)(F)c1cc(O)nc(n1)N
• Canonical SMILES: Oc1nc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O/c6-5(7,8)2-1-3(12)11-4(9)10-2/h1H,(H3,9,10,11,12)
• InChIKey: ZEPSVMLZBXDPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-Amino-4-hydroxy-6-(trifluoromethyl)-pyrimidine; 2-Amino-4-hydroxy-6-trifluoromethylpyrimidine; 2-Amino-4-hydroxy-6-(trifluoromethyl)pyrimidine; 2-Amino-4-hydroxy-6-(trifluoromethyl)pyrimidine 97%; 2-Amino-4-hydroxy-6-(trifluoromethyl)pyrimidine; 2-amino-6-trifluoromethyl-pyrimidin-4-ol; 2-氨基-4-羟基-6-(三氟甲基)嘧啶

Database IDs

• CAS Number: 1513-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00068093
• Beilstein Number: 3608100
• PubChem SID: 160970234; 24878871
• PubChem CID: 233891

CALCULATED PROPERTIES

• Acid pKa: 11.823104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4541827
• LogD (pH = 7.4): 1.4541703
• Log P: 1.4541866
• Molar Refractivity: 35.2648 cm^3
• Polarizability: 11.911152 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-292°C; 288-292°C; 289.5-293.5 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4F3N3O

DETAILS

Sigma Aldrich - 546038

Packaging
1 g in glass bottle