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

• ChemBase ID: 237546
• Molecular Formular: C10H21N3O3
• Molecular Mass: 231.29204
• Monoisotopic Mass: 231.15829155
• SMILES: C(=O)(N(C(C/C(=N/O)/N)C)C)OC(C)(C)C
• Canonical SMILES: O/N=C(/CC(N(C(=O)OC(C)(C)C)C)C)\N
• InChI: InChI=1S/C10H21N3O3/c1-7(6-8(11)12-15)13(5)9(14)16-10(2,3)4/h7,15H,6H2,1-5H3,(H2,11,12)
• InChIKey: KYBISIYPNCVILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18297151
• PubChem SID: 164293456
• PubChem CID: 63223943

CALCULATED PROPERTIES

• Acid pKa: 11.756933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14497428
• LogD (pH = 7.4): 0.47514042
• Log P: 0.4815895
• Molar Refractivity: 60.6573 cm^3
• Polarizability: 23.66 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%