tert-butyl N-{2-[(3-iodopyridin-2-yl)amino]ethyl}carbamate

• ChemBase ID: 297413
• Molecular Formular: C12H18IN3O2
• Molecular Mass: 363.19469
• Monoisotopic Mass: 363.04437483
• SMILES: CC(C)(C)OC(=O)NCCNc1c(cccn1)I
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1ncccc1I
• InChI: InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)16-8-7-15-10-9(13)5-4-6-14-10/h4-6H,7-8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: RHBATGHZRRPELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(3-iodopyridin-2-yl)amino]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(3-iodopyridin-2-yl)amino]ethyl}carbamate
• Synonyms: tert-Butyl 2-(3-iodopyridin-2-ylamino)ethyl carbamate; 2-(2-Boc-aminoethyl)amino-3-iodopyridine; 2-(2-Boc-氨基乙基)氨-3-碘吡啶

Database IDs

• MDL Number: MFCD07781137
• PubChem SID: 180682944
• PubChem CID: 28054477

CALCULATED PROPERTIES

• Acid pKa: 13.954571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3170078
• LogD (pH = 7.4): 2.4449437
• Log P: 2.446867
• Molar Refractivity: 80.5937 cm^3
• Polarizability: 30.58887 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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