tert-butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 63787
• Molecular Formular: C17H22BrN3O2
• Molecular Mass: 380.27948
• Monoisotopic Mass: 379.08953896
• SMILES: C1CC(c2c3c(ccc(Br)c3)[nH]n2)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c2c1cc(Br)cc2)OC(C)(C)C
• InChI: InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-11(7-9-21)15-13-10-12(18)4-5-14(13)19-20-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
• InChIKey: FWYHPNZDIXLONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1198284-77-3
• MDL Number: MFCD12912624
• PubChem SID: 162029526
• PubChem CID: 49760098

CALCULATED PROPERTIES

• Acid pKa: 13.3556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5831928
• LogD (pH = 7.4): 3.583201
• Log P: 3.5832014
• Molar Refractivity: 93.7141 cm^3
• Polarizability: 36.95011 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%