tert-butyl 4-(1H-indazol-3-yl)piperazine-1-carboxylate

• ChemBase ID: 797430
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1n[nH]c2ccccc12
• Canonical SMILES: O=C(N1CCN(CC1)c1n[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-10-8-19(9-11-20)14-12-6-4-5-7-13(12)17-18-14/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: WEOVGDITYLKKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-indazol-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1H-indazol-3-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-indazol-3-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 947498-81-9

CALCULATED PROPERTIES

• Acid pKa: 15.163699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7453864
• LogD (pH = 7.4): 2.7460651
• Log P: 2.7460737
• Molar Refractivity: 86.5657 cm^3
• Polarizability: 33.51291 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%