4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine

• ChemBase ID: 130754
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: Cc1cc(nc(n1)n1c(cc(n1)C)OC)OC
• Canonical SMILES: COc1cc(C)nc(n1)n1nc(cc1OC)C
• InChI: InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3
• InChIKey: RHAXSHUQNIEUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine
• IUPAC Traditional name: mebron
• Synonyms: Mepirizole; 甲嘧啶唑

Database IDs

• CAS Number: 18694-40-1
• EC Number: 242-507-1
• MDL Number: MFCD00057351
• PubChem SID: 162225032; 24897309
• PubChem CID: 3242

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4452443
• LogD (pH = 7.4): 1.4454833
• Log P: 1.4454863
• Molar Refractivity: 62.7062 cm^3
• Polarizability: 23.56353 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UV9290000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard