tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

• ChemBase ID: 63929
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: c12c([nH]nc1N)CN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1Cc2c(C1)c(n[nH]2)N)OC(C)(C)C
• InChI: InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)
• InChIKey: BEVRTOCHMXNPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• Synonyms: tert-Butyl 3-Amino-4,6-dihydropyrrolo[3,4-c]-pyrazole-5(1H)-carboxylate; 3-Amino-5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole; tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate; 3-Amino-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole, N5-BOC protected; tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Database IDs

• CAS Number: 398491-59-3
• MDL Number: MFCD08275050
• PubChem SID: 162029668
• PubChem CID: 11333571

CALCULATED PROPERTIES

• Acid pKa: 15.130298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5513386
• LogD (pH = 7.4): 0.5556761
• Log P: 0.5557317
• Molar Refractivity: 61.4345 cm^3
• Polarizability: 22.380821 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%