methyl 5-bromopyrimidine-4-carboxylate

• ChemBase ID: 67213
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1nc(c(cn1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ncncc1Br
• InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-4(7)2-8-3-9-5/h2-3H,1H3
• InChIKey: XUPQZWPAEGFTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromopyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromopyrimidine-4-carboxylate
• Synonyms: Methyl 5-bromo-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 1009826-93-0
• MDL Number: MFCD11111841
• PubChem SID: 162032949
• PubChem CID: 45790077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.007815
• LogD (pH = 7.4): 1.0078154
• Log P: 1.0078154
• Molar Refractivity: 41.9984 cm^3
• Polarizability: 16.075283 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+%