methyl 2-(5-bromopyrimidin-2-yl)-2-cyanoacetate

• ChemBase ID: 43833
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c1nc(ncc1Br)C(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C(c1ncc(cn1)Br)C#N
• InChI: InChI=1S/C8H6BrN3O2/c1-14-8(13)6(2-10)7-11-3-5(9)4-12-7/h3-4,6H,1H3
• InChIKey: GZAOUTFVQUYJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-bromopyrimidin-2-yl)-2-cyanoacetate
• IUPAC Traditional name: methyl 2-(5-bromopyrimidin-2-yl)-2-cyanoacetate
• Synonyms: Methyl 2-(5-bromo-2-pyrimidinyl)-2-cyanoacetate

Database IDs

• MDL Number: MFCD12498717
• PubChem SID: 162048596
• PubChem CID: 45588308

CALCULATED PROPERTIES

• Acid pKa: 15.6751795
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9492117
• LogD (pH = 7.4): 0.94921196
• Log P: 0.94921196
• Molar Refractivity: 51.3537 cm^3
• Polarizability: 19.616413 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%