6-methyl-2-(propan-2-yl)pyrimidin-4-ol

• ChemBase ID: 146675
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: Cc1cc(nc(n1)C(C)C)O
• Canonical SMILES: Cc1cc(O)nc(n1)C(C)C
• InChI: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
• InChIKey: AJPIUNPJBFBUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(propan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-isopropyl-6-methylpyrimidin-4-ol
• Synonyms: 2-Isopropyl-6-methyl-4-pyrimidinol; 2-Isopropyl-6-methylpyrimidin-4-ol; 6-methyl-2-(propan-2-yl)pyrimidin-4-ol; 2-异丙基-6-甲基-4-嘧啶醇

Database IDs

• CAS Number: 2814-20-2
• EC Number: 220-561-7
• MDL Number: MFCD00044811
• PubChem SID: 162240868; 24863367; 24897404
• PubChem CID: 17777

CALCULATED PROPERTIES

• Acid pKa: 12.712889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.28796
• LogD (pH = 7.4): 2.288004
• Log P: 2.2880065
• Molar Refractivity: 43.434 cm^3
• Polarizability: 16.358343 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.); 173 - 175°C
• Hydrophobicity(logP): 2.235

Safety Information

• RTECS: UW7525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - 375144

Packaging
100 g in poly bottle