tert-butyl N-[3-(N'-hydroxycarbamimidoyl)phenyl]carbamate

• ChemBase ID: 285927
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: C(=O)(Nc1cc(/C(=N/O)/N)ccc1)OC(C)(C)C
• Canonical SMILES: O/N=C(/c1cccc(c1)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C12H17N3O3/c1-12(2,3)18-11(16)14-9-6-4-5-8(7-9)10(13)15-17/h4-7,17H,1-3H3,(H2,13,15)(H,14,16)
• InChIKey: JNQPZLNSWMBXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(N'-hydroxycarbamimidoyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(N'-hydroxycarbamimidoyl)phenyl]carbamate
• Synonyms: tert-butyl N-[3-(N'-hydroxycarbamimidoyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD14280965
• PubChem SID: 180671458
• PubChem CID: 19756854

CALCULATED PROPERTIES

• Acid pKa: 9.104604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.736211
• LogD (pH = 7.4): 1.7913435
• Log P: 1.8014938
• Molar Refractivity: 69.3724 cm^3
• Polarizability: 25.833563 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%