5-bromopyrimidine-2-carbonitrile

• ChemBase ID: 63568
• Molecular Formular: C5H2BrN3
• Molecular Mass: 183.99348
• Monoisotopic Mass: 182.94320908
• SMILES: c1(C#N)ncc(Br)cn1
• Canonical SMILES: N#Cc1ncc(cn1)Br
• InChI: InChI=1S/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
• InChIKey: VPQICCOHFSGBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-bromopyrimidine-2-carbonitrile
• Synonyms: 5-Bromo-2-cyanopyrimidine; 5-Bromopyrimidine-2-carbonitrile; 5-Bromo-pyrimidine-2-carbonitile

Database IDs

• CAS Number: 38275-57-9
• MDL Number: MFCD02940446
• PubChem SID: 162029307
• PubChem CID: 686546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3664669
• LogD (pH = 7.4): 1.3664669
• Log P: 1.3664669
• Molar Refractivity: 35.7276 cm^3
• Polarizability: 13.400568 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.286

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%