ethyl 5-bromopyrimidine-2-carboxylate

• ChemBase ID: 67874
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(ncc(cn1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(cn1)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-9-3-5(8)4-10-6/h3-4H,2H2,1H3
• InChIKey: CZQFHUXIWZYQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromopyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromopyrimidine-2-carboxylate
• Synonyms: Ethyl 5-bromopyrimidine-2-carboxyate; Ethyl 5-broMopyriMidine-2-carboxylate

Database IDs

• CAS Number: 1197193-30-8
• MDL Number: MFCD12964050
• PubChem SID: 162033609
• PubChem CID: 52987579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.518107
• LogD (pH = 7.4): 1.518107
• Log P: 1.518107
• Molar Refractivity: 46.7799 cm^3
• Polarizability: 17.862982 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%