5-butyl-2-(ethylamino)-6-methylpyrimidin-4-ol

• ChemBase ID: 158194
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: CCCCc1c(nc(nc1O)NCC)C
• Canonical SMILES: CCCCc1c(C)nc(nc1O)NCC
• InChI: InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
• InChIKey: BBXXLROWFHWFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-2-(ethylamino)-6-methylpyrimidin-4-ol
• IUPAC Traditional name: ethyrimol
• Synonyms: Ethirimol; 乙嘧酚

Database IDs

• CAS Number: 23947-60-6
• EC Number: 245-949-3
• MDL Number: MFCD00055519
• Beilstein Number: 882476
• PubChem SID: 162252330; 24868968
• PubChem CID: 32152

CALCULATED PROPERTIES

• Acid pKa: 12.775845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.827286
• LogD (pH = 7.4): 2.827493
• Log P: 2.8274972
• Molar Refractivity: 63.3408 cm^3
• Polarizability: 23.021276 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UW7380000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H19N3O

DETAILS

Sigma Aldrich - 45478

Legal Information
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