tert-butyl N-(6-iodopyridin-2-yl)carbamate

• ChemBase ID: 21385
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: C(=O)(Nc1cccc(n1)I)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(n1)I)OC(C)(C)C
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: FNFCSNUZLDAMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-iodopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-iodopyridin-2-yl)carbamate
• Synonyms: (6-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester; (6-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 849830-17-7
• MDL Number: MFCD07779510
• PubChem SID: 160984692
• PubChem CID: 24229165

CALCULATED PROPERTIES

• Acid pKa: 12.860432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2225223
• LogD (pH = 7.4): 3.2225227
• Log P: 3.2225242
• Molar Refractivity: 67.5774 cm^3
• Polarizability: 25.860733 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13IN2O2

DETAILS

Sigma Aldrich - ADE000339

Other Notes
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