6-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylic acid

• ChemBase ID: 64956
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c1cnc2c(n1)CC(N(C2)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1Cc2nccnc2CC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-7-9-8(14-4-5-15-9)6-10(16)11(17)18/h4-5,10H,6-7H2,1-3H3,(H,17,18)
• InChIKey: LIXAAVSIXNGDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxycarbonyl)-5H,7H,8H-pyrido[3,4-b]pyrazine-7-carboxylic acid
• Synonyms: 6-(tert-Butoxycarbonyl)-5,6,7,8-tetrahydropyrido-[3,4-b]pyrazine-7-carboxylic acid

Database IDs

• CAS Number: 264623-57-6
• MDL Number: MFCD04973511
• PubChem SID: 162030695
• PubChem CID: 46839925

CALCULATED PROPERTIES

• Acid pKa: 3.2549276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0053635
• LogD (pH = 7.4): -3.214778
• Log P: 0.22056626
• Molar Refractivity: 68.0268 cm^3
• Polarizability: 26.903028 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%