7-bromopyrido[2,3-b]pyrazine

• ChemBase ID: 63900
• Molecular Formular: C7H4BrN3
• Molecular Mass: 210.03076
• Monoisotopic Mass: 208.95885914
• SMILES: n1c2c(cc(c1)Br)nccn2
• Canonical SMILES: Brc1cnc2c(c1)nccn2
• InChI: InChI=1S/C7H4BrN3/c8-5-3-6-7(11-4-5)10-2-1-9-6/h1-4H
• InChIKey: YEDMUIQRKXNDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrido[2,3-b]pyrazine
• IUPAC Traditional name: 7-bromopyrido[2,3-b]pyrazine
• Synonyms: 7-Bromopyrido[2,3-b]pyrazine 97%; 7-Bromopyrido[2,3-b]pyrazine

Database IDs

• CAS Number: 52333-42-3
• MDL Number: MFCD01105748
• PubChem SID: 162029639
• PubChem CID: 4246943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1750813
• LogD (pH = 7.4): 1.1751621
• Log P: 1.1751631
• Molar Refractivity: 44.4891 cm^3
• Polarizability: 17.322054 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.076

Safety Information

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

Product Information

• Purity: 95%; 97%