tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate

• ChemBase ID: 288160
• Molecular Formular: C16H21IN4O2
• Molecular Mass: 428.26801
• Monoisotopic Mass: 428.07092393
• SMILES: O=C(N1CCN(c2cc3c(cc2)c(I)n[nH]3)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)[nH]nc2I)OC(C)(C)C
• InChI: InChI=1S/C16H21IN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)11-4-5-12-13(10-11)18-19-14(12)17/h4-5,10H,6-9H2,1-3H3,(H,18,19)
• InChIKey: PPEIKYPYQKCFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 744219-44-1
• PubChem SID: 180673691
• PubChem CID: 44242963

CALCULATED PROPERTIES

• Acid pKa: 13.613219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.112647
• LogD (pH = 7.4): 3.1131418
• Log P: 3.1131485
• Molar Refractivity: 99.3228 cm^3
• Polarizability: 38.697758 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%