tert-butyl N-[(tert-butoxy)carbonyl]-N-(6-chloropyrimidin-4-yl)carbamate

• ChemBase ID: 65757
• Molecular Formular: C14H20ClN3O4
• Molecular Mass: 329.7793
• Monoisotopic Mass: 329.11423382
• SMILES: c1(cc(ncn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(N(c1ncnc(c1)Cl)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-7-9(15)16-8-17-10/h7-8H,1-6H3
• InChIKey: LTXDXOMHOOIKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-(6-chloropyrimidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-(6-chloropyrimidin-4-yl)carbamate
• Synonyms: 6-[Bis(tert-butoxycarbonyl)-amino]-4-chloropyrimidine; N,N-DiBoc-4-amino-6-chloropyrimidine

Database IDs

• CAS Number: 354112-08-6
• MDL Number: MFCD10566080
• PubChem SID: 162031496
• PubChem CID: 45790082

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6816251
• LogD (pH = 7.4): 3.6816251
• Log P: 3.6816251
• Molar Refractivity: 82.4084 cm^3
• Polarizability: 31.675314 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%