tert-butyl N-[(N'-hydroxycarbamimidoyl)(phenyl)methyl]carbamate

• ChemBase ID: 273404
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C(=O)(NC(/C(=N/O)/N)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccccc1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)15-10(11(14)16-18)9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H2,14,16)(H,15,17)
• InChIKey: LESQJSHFHZTDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(N'-hydroxycarbamimidoyl)(phenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(N'-hydroxycarbamimidoyl)(phenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(N'-hydroxycarbamimidoyl)(phenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD09027899
• PubChem SID: 164329314
• PubChem CID: 16740626

CALCULATED PROPERTIES

• Acid pKa: 9.912934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5347356
• LogD (pH = 7.4): 1.5393114
• Log P: 1.540755
• Molar Refractivity: 71.0003 cm^3
• Polarizability: 27.692966 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%