1-{7-bromo-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase ID: 33034
• Molecular Formular: C13H18BrN3O
• Molecular Mass: 312.20552
• Monoisotopic Mass: 311.06332421
• SMILES: c1(cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C
• InChI: InChI=1S/C13H18BrN3O/c1-13(2,3)12(18)17-6-5-16(4)11-10(17)7-9(14)8-15-11/h7-8H,5-6H2,1-4H3
• InChIKey: BBQDRJOVGXTXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-bromo-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-{7-bromo-4-methyl-2H,3H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one
• Synonyms: 1-(7-bromo-4-methyl-3,4-dihydropyrido[2,3-b]pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(7-Bromo-4-methyl-3,4-dihydropyrido[2,3-b]-pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(7-bromo-4-methyl-3,4-dihydropyrido[2,3-b]pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one

Database IDs

• CAS Number: 1142192-65-1
• MDL Number: MFCD11857751
• PubChem SID: 160996341
• PubChem CID: 46736894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.945269
• LogD (pH = 7.4): 2.9564705
• Log P: 2.9566152
• Molar Refractivity: 75.9783 cm^3
• Polarizability: 28.581635 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H18BrN3O

DETAILS

Sigma Aldrich - ADE001245

Other Notes
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