tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate

• ChemBase ID: 21393
• Molecular Formular: C10H12ClIN2O2
• Molecular Mass: 354.57195
• Monoisotopic Mass: 353.96320331
• SMILES: C(=O)(Nc1c(nccc1I)Cl)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(I)ccnc1Cl
• InChI: InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-6(12)4-5-13-8(7)11/h4-5H,1-3H3,(H,14,15)
• InChIKey: QXFGNLGUJYXDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate
• Synonyms: (2-Chloro-4-iodo-pyridin-3-yl)-carbamic acid tert-butyl ester; (2-Chloro-4-iodo-pyridin-3-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 855784-39-3
• MDL Number: MFCD08235124
• PubChem SID: 160984700
• PubChem CID: 24229170

CALCULATED PROPERTIES

• Acid pKa: 11.577816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4197001
• LogD (pH = 7.4): 3.4196734
• Log P: 3.4197009
• Molar Refractivity: 73.4219 cm^3
• Polarizability: 27.83643 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H12ClIN2O2

DETAILS

Sigma Aldrich - ADE000347

Other Notes
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