tert-butyl 3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

• ChemBase ID: 64594
• Molecular Formular: C10H15BrN4O2
• Molecular Mass: 303.1557
• Monoisotopic Mass: 302.03783774
• SMILES: n12c(nnc1Br)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)nnc2Br)OC(C)(C)C
• InChI: InChI=1S/C10H15BrN4O2/c1-10(2,3)17-9(16)14-4-5-15-7(6-14)12-13-8(15)11/h4-6H2,1-3H3
• InChIKey: SSOWVJRCWPTTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
• Synonyms: tert-Butyl 3-Bromo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate

Database IDs

• CAS Number: 723286-80-4
• MDL Number: MFCD08448169
• PubChem SID: 162030333
• PubChem CID: 17998723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9252429
• LogD (pH = 7.4): 0.9252506
• Log P: 0.9252507
• Molar Refractivity: 67.3516 cm^3
• Polarizability: 25.29688 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%