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

• ChemBase ID: 68322
• Molecular Formular: C16H21IN4O2
• Molecular Mass: 428.26801
• Monoisotopic Mass: 428.07092393
• SMILES: N1(CCN(CC1)c1c2c(n[nH]c2ccc1)I)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1c(I)n[nH]2)OC(C)(C)C
• InChI: InChI=1S/C16H21IN4O2/c1-16(2,3)23-15(22)21-9-7-20(8-10-21)12-6-4-5-11-13(12)14(17)19-18-11/h4-6H,7-10H2,1-3H3,(H,18,19)
• InChIKey: WMEAHSPWOMNXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 744219-32-7
• MDL Number: MFCD13183045
• PubChem SID: 162034054
• PubChem CID: 44242884

CALCULATED PROPERTIES

• Acid pKa: 13.358173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1131425
• LogD (pH = 7.4): 3.1131477
• Log P: 3.1131485
• Molar Refractivity: 99.3228 cm^3
• Polarizability: 38.698463 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%