7-bromopyrido[2,3-b]pyrazine-6-carboxylic acid

• ChemBase ID: 113909
• Molecular Formular: C8H4BrN3O2
• Molecular Mass: 254.04026
• Monoisotopic Mass: 252.94868838
• SMILES: c1(nc2c(cc1Br)nccn2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2nccnc2cc1Br
• InChI: InChI=1S/C8H4BrN3O2/c9-4-3-5-7(11-2-1-10-5)12-6(4)8(13)14/h1-3H,(H,13,14)
• InChIKey: GHRJGGQQZPMOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrido[2,3-b]pyrazine-6-carboxylic acid
• IUPAC Traditional name: 7-bromopyrido[2,3-b]pyrazine-6-carboxylic acid
• Synonyms: 7-Bromopyrido[2,3-b]pyrazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD04971945
• PubChem SID: 162099324
• PubChem CID: 2050115

CALCULATED PROPERTIES

• Acid pKa: 3.206144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0529463
• LogD (pH = 7.4): -2.2257638
• Log P: 1.2185963
• Molar Refractivity: 51.3733 cm^3
• Polarizability: 19.845978 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.103

Product Information

• Purity: 95+%