methyl 5-chloro-2,6-dihydroxypyrimidine-4-carboxylate

• ChemBase ID: 43302
• Molecular Formular: C6H5ClN2O4
• Molecular Mass: 204.5679
• Monoisotopic Mass: 203.99378433
• SMILES: c1(c(c(nc(n1)O)O)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(O)nc(c1Cl)O
• InChI: InChI=1S/C6H5ClN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
• InChIKey: XDXHOMYOYYIQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2,6-dihydroxypyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2,6-dihydroxypyrimidine-4-carboxylate
• Synonyms: 5-Chloro-2,6-dihydroxy-4-(methoxycarbonyl)pyrimidine; 5-Chloro-2,6-dihydroxy-4-(methoxycarbonyl)-1,3-diazine; Methyl 5-chloro-2,6-dihydroxypyrimidine-4-carboxylate; Methyl 5-chloro-2,6-dihydroxy-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 91447-90-4
• MDL Number: MFCD12025873
• PubChem SID: 162048065
• PubChem CID: 248060

CALCULATED PROPERTIES

• Acid pKa: 10.579363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5092168
• LogD (pH = 7.4): 1.508938
• Log P: 1.5092204
• Molar Refractivity: 43.4017 cm^3
• Polarizability: 16.452631 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 263 °C; 262-263°C

Safety Information

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

Product Information

• Purity: >95%