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

• ChemBase ID: 63790
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C1CC(c2c3c(ccc(Cl)c3)[nH]n2)CCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c2c1cc(Cl)cc2)OC(C)(C)C
• InChI: InChI=1S/C17H22ClN3O2/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: DFBFBODVZGLTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198284-74-0
• MDL Number: MFCD12912623
• PubChem SID: 162029529
• PubChem CID: 49760097

CALCULATED PROPERTIES

• Acid pKa: 13.328575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4184847
• LogD (pH = 7.4): 3.4184928
• Log P: 3.4184935
• Molar Refractivity: 90.8961 cm^3
• Polarizability: 36.089718 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%