tert-butyl N-(5-iodopyridin-2-yl)carbamate

• ChemBase ID: 16249
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: c1(cnc(cc1)NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: YZLXIVKPYUFJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-iodopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-iodopyridin-2-yl)carbamate
• Synonyms: tert-Butyl 5-iodo-2-pyridylcarbamate; 2-(Boc-amino)-5-iodopyridine; (5-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester; (5-Iodo-pyridin-2-yl)-carbamic acid tert-butyl ester; tert-Butyl (5-iodopyridin-2-yl)carbamate; 2-(Boc-氨基)-5-碘吡啶

Database IDs

• CAS Number: 375853-79-5
• MDL Number: MFCD03791267
• PubChem SID: 160979556
• PubChem CID: 17750156

CALCULATED PROPERTIES

• Acid pKa: 12.897262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1898186
• LogD (pH = 7.4): 3.1899338
• Log P: 3.1899366
• Molar Refractivity: 67.8693 cm^3
• Polarizability: 25.784348 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273.7-273.8°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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

DETAILS

Sigma Aldrich - ADE000222

Other Notes
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