methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 40915
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: n1(nnc(c1)C(=O)OC)c1nc(cc(n1)C)C
• Canonical SMILES: COC(=O)c1nnn(c1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H11N5O2/c1-6-4-7(2)12-10(11-6)15-5-8(13-14-15)9(16)17-3/h4-5H,1-3H3
• InChIKey: YPZMDXXWLAHBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(4,6-dimethylpyrimidin-2-yl)-1,2,3-triazole-4-carboxylate
• Synonyms: 1-(4,6-Dimethylpyrimidin-2-yl)-4-(methoxycarbonyl)-1H-1,2,3-triazole; 4,6-Dimethyl-2-[(4-methoxycarbonyl)-1H-1,2,3-triazol-1-yl]pyrimidine; Methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate; Methyl 1-(4,6-dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• CAS Number: 23947-13-9
• MDL Number: MFCD00838109
• PubChem SID: 162045678
• PubChem CID: 2763714

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88553053
• LogD (pH = 7.4): 0.8855318
• Log P: 0.8855318
• Molar Refractivity: 60.2233 cm^3
• Polarizability: 22.138248 Å^3
• Polar Surface Area: 82.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%