tert-butyl 3-iodo-1H-indazole-1-carboxylate

• ChemBase ID: 22410
• Molecular Formular: C12H13IN2O2
• Molecular Mass: 344.14829
• Monoisotopic Mass: 344.00217567
• SMILES: n1c(c2c(n1C(=O)OC(C)(C)C)cccc2)I
• Canonical SMILES: Ic1nn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15/h4-7H,1-3H3
• InChIKey: DHNSGIOEVGLLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodoindazole-1-carboxylate
• Synonyms: 1-Boc-3-iodoindazole; tert-butyl 3-iodo-1H-indazole-1-carboxylate; 1-Boc-3-Iodo-1H-indazole

Database IDs

• CAS Number: 290368-00-2
• MDL Number: MFCD09835520
• PubChem SID: 160985717
• PubChem CID: 11473390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2508998
• LogD (pH = 7.4): 3.2508998
• Log P: 3.2508998
• Molar Refractivity: 73.8432 cm^3
• Polarizability: 29.788958 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: >97%; 98%