4-amino-2-bromopyrimidine-5-carbonitrile

• ChemBase ID: 75851
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: n1c(nc(c(c1)C#N)N)Br
• Canonical SMILES: N#Cc1cnc(nc1N)Br
• InChI: InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
• InChIKey: CXYLLFGNJJCGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromopyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-bromopyrimidine-5-carbonitrile
• Synonyms: 2-Bromo-4-amino-5-cyanopyrimidine; 4-Amino-2-bromo-5-cyanopyrimidine; 4-Amino-2-bromopyrimidine-5-carbonitrile 95+%; 4-Amino-2-bromopyrimidine-5-carbonitrile; 4-Amino-2-bromopyrimidine-5-carbonitrile; 4-氨基-2-溴嘧啶-5-甲腈; 4-氨基-2-溴嘧啶-5-腈

Database IDs

• CAS Number: 94741-70-5
• MDL Number: MFCD00173661
• PubChem SID: 24880135; 162040769
• PubChem CID: 2735285

CALCULATED PROPERTIES

• Acid pKa: 17.796837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7299662
• LogD (pH = 7.4): 0.72996634
• Log P: 0.72996634
• Molar Refractivity: 41.5553 cm^3
• Polarizability: 14.664044 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 °C (dec.)(lit.); 254(dec.)°C; 254°C dec.

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H3BrN4

DETAILS

Sigma Aldrich - 563846

Packaging
1 g in glass bottle