tert-butyl 1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine-4-carboxylate

• ChemBase ID: 285673
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c12c(n(nc2C)C)NC(CN1C(=O)OC(C)(C)C)C
• Canonical SMILES: CC1CN(C(=O)OC(C)(C)C)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C13H22N4O2/c1-8-7-17(12(18)19-13(3,4)5)10-9(2)15-16(6)11(10)14-8/h8,14H,7H2,1-6H3
• InChIKey: GRSPABDMEFXEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine-4-carboxylate
• IUPAC Traditional name: tert-butyl 1,3,6-trimethyl-5H,6H,7H-pyrazolo[3,4-b]pyrazine-4-carboxylate
• Synonyms: tert-butyl 1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine-4-carboxylate

Database IDs

• MDL Number: MFCD21602607
• PubChem SID: 180671204
• PubChem CID: 73994748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1097218
• LogD (pH = 7.4): 1.1145605
• Log P: 1.1146225
• Molar Refractivity: 84.8579 cm^3
• Polarizability: 27.720272 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%