2,6-dimethylpyrimidin-4-ol

• ChemBase ID: 78384
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1c(nc(cc1O)C)C
• Canonical SMILES: Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: UQFHLJKWYIJISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyrimidin-4-ol
• IUPAC Traditional name: 2,6-dimethylpyrimidin-4-ol
• Synonyms: 2,4-Dimethyl-6-hydroxypyrimidine; 2,6-Dimethyl-4-pyrimidinol; 4-Hydroxy-2,6-dimethylpyrimidine; 2,4-Dimethyl-6-pyrimidinol; 6-Hydroxy-2,4-dimethylpyrimidine; 2,4-Dimethyl-6-hydroxypyrimidine; 2,6-Dimethylpyrimidin-4-ol; 2,6-二甲基-4-嘧啶醇; 2,4-二甲基-6-羟基嘧啶

Database IDs

• CAS Number: 6622-92-0
• EC Number: 229-577-9
• MDL Number: MFCD00006105
• Beilstein Number: 114324
• PubChem SID: 162043153; 24893506
• PubChem CID: 81098

CALCULATED PROPERTIES

• Acid pKa: 12.755362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1022912
• LogD (pH = 7.4): 1.1023722
• Log P: 1.1023751
• Molar Refractivity: 34.2326 cm^3
• Polarizability: 12.687841 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198.5-200 °C(lit.); 198-200°C; 199-200°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥99%; 98%; 99%
• Empirical Formula (Hill Notation): C6H8N2O

DETAILS

Sigma Aldrich - D165158

Packaging
5, 25 g in glass bottle