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

• ChemBase ID: 810662
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: N(C(=O)OC(C)(C)C)c1ncccc1I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-7(11)5-4-6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: UZACQBWMOYQGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-iodopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-iodopyridin-2-yl)carbamate
• Synonyms: 3-IODO-2-PYRIDINYL-CARBAMIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 174467-36-8

CALCULATED PROPERTIES

• Acid pKa: 12.643184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1897411
• LogD (pH = 7.4): 3.1899316
• Log P: 3.1899366
• Molar Refractivity: 67.8693 cm^3
• Polarizability: 25.791239 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%