methyl 5-bromopyrimidine-2-carboxylate

• ChemBase ID: 67873
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(ncc(cn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cn1)Br
• InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
• InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromopyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromopyrimidine-2-carboxylate
• Synonyms: Methyl 5-bromopyrimidine-2-carboxyate

Database IDs

• CAS Number: 89581-38-4
• MDL Number: MFCD11111606
• PubChem SID: 162033608
• PubChem CID: 45790831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.168323
• LogD (pH = 7.4): 1.168323
• Log P: 1.168323
• Molar Refractivity: 42.0313 cm^3
• Polarizability: 16.077612 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%