tert-butyl N-(4-isocyanatopyridin-2-yl)carbamate

• ChemBase ID: 800604
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: N(C(=O)OC(C)(C)C)c1nccc(c1)N=C=O
• Canonical SMILES: O=C=Nc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13N3O3/c1-11(2,3)17-10(16)14-9-6-8(13-7-15)4-5-12-9/h4-6H,1-3H3,(H,12,14,16)
• InChIKey: YPZRXQVPWHKCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-isocyanatopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-isocyanatopyridin-2-yl)carbamate
• Synonyms: TERT-BUTYL 4-ISOCYANATOPYRIDIN-2-YLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.80383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.170211
• LogD (pH = 7.4): 2.1705418
• Log P: 2.1705477
• Molar Refractivity: 63.5788 cm^3
• Polarizability: 22.909664 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%