tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate

• ChemBase ID: 275042
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(/C(=N/O)/N)(c1c(OC)cccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccccc1OC)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-11(12(15)17-19)9-7-5-6-8-10(9)20-4/h5-8,11,19H,1-4H3,(H2,15,17)(H,16,18)
• InChIKey: NDUZICPYIMWQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(N'-hydroxycarbamimidoyl)(2-methoxyphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD18839076
• PubChem SID: 164330952
• PubChem CID: 54593495

CALCULATED PROPERTIES

• Acid pKa: 9.678561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3786757
• LogD (pH = 7.4): 1.3807036
• Log P: 1.3830838
• Molar Refractivity: 77.4635 cm^3
• Polarizability: 30.232958 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%