tert-butyl N-[1-(N'-hydroxycarbamimidoyl)propan-2-yl]carbamate

• ChemBase ID: 268076
• Molecular Formular: C9H19N3O3
• Molecular Mass: 217.26546
• Monoisotopic Mass: 217.14264148
• SMILES: C(=O)(NC(C/C(=N/O)/N)C)OC(C)(C)C
• Canonical SMILES: CC(C/C(=N/O)/N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19N3O3/c1-6(5-7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)
• InChIKey: VBSXYTLJKCZCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)propan-2-yl]carbamate
• Synonyms: tert-butyl N-[1-(N'-hydroxycarbamimidoyl)propan-2-yl]carbamate

Database IDs

• MDL Number: MFCD16833011
• PubChem SID: 164323986
• PubChem CID: 54592564

CALCULATED PROPERTIES

• Acid pKa: 11.71524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08175216
• LogD (pH = 7.4): 0.25137478
• Log P: 0.25791344
• Molar Refractivity: 55.7606 cm^3
• Polarizability: 21.831963 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%