6-bromopyrazin-2-amine

• ChemBase ID: 67551
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1(cncc(n1)Br)N
• Canonical SMILES: Nc1cncc(n1)Br
• InChI: InChI=1S/C4H4BrN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
• InChIKey: SBBQFRYIMUUNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrazin-2-amine
• IUPAC Traditional name: 6-bromopyrazin-2-amine
• Synonyms: 2-Amino-6-bromopyrazine

Database IDs

• CAS Number: 54237-53-5
• MDL Number: MFCD10697806
• PubChem SID: 162033286
• PubChem CID: 12693182

CALCULATED PROPERTIES

• Acid pKa: 19.542997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27770612
• LogD (pH = 7.4): 0.27770716
• Log P: 0.2777072
• Molar Refractivity: 35.2231 cm^3
• Polarizability: 12.739331 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%