tert-butyl N-{[(Z)-N'-hydroxycarbamimidoyl]methyl}carbamate

• ChemBase ID: 53913
• Molecular Formular: C7H15N3O3
• Molecular Mass: 189.2123
• Monoisotopic Mass: 189.11134136
• SMILES: O/N=C(/CNC(=O)OC(C)(C)C)\N
• Canonical SMILES: O/N=C(/CNC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C7H15N3O3/c1-7(2,3)13-6(11)9-4-5(8)10-12/h12H,4H2,1-3H3,(H2,8,10)(H,9,11)
• InChIKey: HPWSTQITVJEUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(Z)-N'-hydroxycarbamimidoyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(Z)-N'-hydroxycarbamimidoyl]methyl}carbamate
• Synonyms: tert-Butyl (N-hydroxycarbamimidoylmethyl)carbamate; tert-butyl [(2Z)-2-amino-2-(hydroxyimino)ethyl]carbamate

Database IDs

• CAS Number: 479079-15-7
• MDL Number: MFCD11052410
• PubChem SID: 162058676
• PubChem CID: 21061511

CALCULATED PROPERTIES

• Acid pKa: 10.67243
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4246525
• LogD (pH = 7.4): -0.39631477
• Log P: -0.39567432
• Molar Refractivity: 46.6424 cm^3
• Polarizability: 18.18483 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%