benzyl N-[5-(hydroxyamino)pentyl]carbamate

• ChemBase ID: 289994
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: O=C(OCc1ccccc1)NCCCCCNO
• Canonical SMILES: ONCCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H20N2O3/c16-13(14-9-5-2-6-10-15-17)18-11-12-7-3-1-4-8-12/h1,3-4,7-8,15,17H,2,5-6,9-11H2,(H,14,16)
• InChIKey: UXHPFRUOTVYCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[5-(hydroxyamino)pentyl]carbamate
• IUPAC Traditional name: benzyl N-[5-(hydroxyamino)pentyl]carbamate
• Synonyms: Benzyl (5-(hydroxyamino)pentyl)carbamate

Database IDs

• CAS Number: 91905-05-4
• PubChem SID: 180675525
• PubChem CID: 10944908

CALCULATED PROPERTIES

• Acid pKa: 15.618453
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.735793
• LogD (pH = 7.4): 1.8687102
• Log P: 1.8706979
• Molar Refractivity: 79.917 cm^3
• Polarizability: 27.265759 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%