methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate

• ChemBase ID: 61910
• Molecular Formular: C7H8BrN3O2
• Molecular Mass: 246.06132
• Monoisotopic Mass: 244.97998851
• SMILES: c1(nc(ncc1Br)NC)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(NC)ncc1Br
• InChI: InChI=1S/C7H8BrN3O2/c1-9-7-10-3-4(8)5(11-7)6(12)13-2/h3H,1-2H3,(H,9,10,11)
• InChIKey: SPAHRPKPEPZZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate
• Synonyms: Methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate

Database IDs

• MDL Number: MFCD20527705
• PubChem SID: 162027649
• PubChem CID: 57500639

CALCULATED PROPERTIES

• Acid pKa: 15.6821165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1593583
• LogD (pH = 7.4): 1.1593792
• Log P: 1.1593795
• Molar Refractivity: 52.1382 cm^3
• Polarizability: 19.039654 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%