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

• ChemBase ID: 288179
• Molecular Formular: C10H12ClIN2O2
• Molecular Mass: 354.57195
• Monoisotopic Mass: 353.96320331
• SMILES: Clc1c(I)c(NC(=O)OC(C)(C)C)ncc1
• Canonical SMILES: O=C(Nc1nccc(c1I)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8/h4-5H,1-3H3,(H,13,14,15)
• InChIKey: ZLCXGKTUUXLBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-3-iodopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-3-iodopyridin-2-yl)carbamate
• Synonyms: 2-Boc-Amino-3-iodo-4-chloropyridine

Database IDs

• CAS Number: 868733-96-4
• PubChem SID: 180673710
• PubChem CID: 59852886

CALCULATED PROPERTIES

• Acid pKa: 12.587656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.793954
• LogD (pH = 7.4): 3.7939782
• Log P: 3.7939813
• Molar Refractivity: 72.6741 cm^3
• Polarizability: 27.796347 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%