tert-butyl 5-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 54593
• Molecular Formular: C11H12IN3O2
• Molecular Mass: 345.13635
• Monoisotopic Mass: 344.99742464
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)I
• Canonical SMILES: Ic1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12IN3O2/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9/h4-6H,1-3H3
• InChIKey: OEWBCEOBCVBANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-iodopyrazolo[3,4-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate; tert-Butyl 5-iodo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Database IDs

• MDL Number: MFCD18803504
• PubChem SID: 162059356
• PubChem CID: 50986455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3681016
• LogD (pH = 7.4): 2.3681016
• Log P: 2.3681016
• Molar Refractivity: 71.9308 cm^3
• Polarizability: 28.274033 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H12IN3O2

DETAILS

Sigma Aldrich - ADE000068

Other Notes
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