7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid

• ChemBase ID: 287719
• Molecular Formular: C11H16N4O4
• Molecular Mass: 268.26914
• Monoisotopic Mass: 268.11715501
• SMILES: CC(C)(C)OC(=O)N1CCn2c(C1)nnc2C(=O)O
• Canonical SMILES: O=C(N1CCn2c(C1)nnc2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H16N4O4/c1-11(2,3)19-10(18)14-4-5-15-7(6-14)12-13-8(15)9(16)17/h4-6H2,1-3H3,(H,16,17)
• InChIKey: QNYYNZMZKGARQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid
• IUPAC Traditional name: 7-(tert-butoxycarbonyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid
• Synonyms: 7-(tert-Butoxycarbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid

Database IDs

• CAS Number: 1053656-19-1
• PubChem SID: 180673250
• PubChem CID: 37818880

CALCULATED PROPERTIES

• Acid pKa: 3.0439758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.529867
• LogD (pH = 7.4): -3.5733607
• Log P: -0.10368861
• Molar Refractivity: 66.4602 cm^3
• Polarizability: 24.70373 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%