6-bromo-2-N-methylpyrazine-2,3-diamine

• ChemBase ID: 141265
• Molecular Formular: C5H7BrN4
• Molecular Mass: 203.03988
• Monoisotopic Mass: 201.98540824
• SMILES: CNc1c(ncc(n1)Br)N
• Canonical SMILES: CNc1nc(Br)cnc1N
• InChI: InChI=1S/C5H7BrN4/c1-8-5-4(7)9-2-3(6)10-5/h2H,1H3,(H2,7,9)(H,8,10)
• InChIKey: KAXGNNJZVMTPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-N-methylpyrazine-2,3-diamine
• IUPAC Traditional name: 6-bromo-2-N-methylpyrazine-2,3-diamine
• Synonyms: 5-Bromo-N3-methyl-pyrazine-2,3-diamine; 2-Amino-5-bromo-3-(methylamino)pyrazine; 5-溴-N3-甲基-吡嗪-2,3-二胺; 2-氨基-5-溴-3-(甲氨基)吡嗪

Database IDs

• CAS Number: 55635-63-7
• MDL Number: MFCD08056163
• PubChem SID: 162235500
• PubChem CID: 12198520

CALCULATED PROPERTIES

• Acid pKa: 19.464867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34491917
• LogD (pH = 7.4): 0.34494254
• Log P: 0.34494284
• Molar Refractivity: 45.7304 cm^3
• Polarizability: 15.705148 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-137 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7BrN4

DETAILS

Sigma Aldrich - 696110

Packaging
1 g in glass bottle
250 mg in glass bottle