tert-butyl N-(4-iodopyridin-2-yl)carbamate

• ChemBase ID: 21451
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: C(=O)(Nc1cc(ccn1)I)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1)I)OC(C)(C)C
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: TTYADBPTZJSAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-iodopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-iodopyridin-2-yl)carbamate
• Synonyms: (4-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester; (4-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 405939-28-8
• MDL Number: MFCD08235129
• PubChem SID: 160984758
• PubChem CID: 11484026

CALCULATED PROPERTIES

• Acid pKa: 12.856349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1894255
• LogD (pH = 7.4): 3.1899288
• Log P: 3.1899366
• Molar Refractivity: 67.8693 cm^3
• Polarizability: 25.778397 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-158.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000360

Other Notes
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