benzyl N-(3-oxopropyl)carbamate

• ChemBase ID: 76920
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O(Cc1ccccc1)C(=O)NCCC=O
• Canonical SMILES: O=CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2,(H,12,14)
• InChIKey: PQMOZOQTXKMYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-oxopropyl)carbamate
• IUPAC Traditional name: benzyl N-(3-oxopropyl)carbamate
• Synonyms: 3-[(Benzyloxycarbonyl)amino]propionaldehyde; Benzyl (3-oxopropyl)carbamate; 3-Aminopropanal, N-CBZ protected; 3-[(Benzyloxycarbonyl)amino]-1-propanal; 3-[(Carbobenzyloxy)amino]propionaldehyde; 3-[(Benzyloxycarbonyl)amino]propionaldehyde; 3-[(羰苄氧基)氨基]丙醛; N-苄氧羰基-3-氨基丙醛

Database IDs

• CAS Number: 65564-05-8
• MDL Number: MFCD05664298
• PubChem SID: 162041819; 24881422
• PubChem CID: 10398106

CALCULATED PROPERTIES

• Acid pKa: 13.992993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0935317
• LogD (pH = 7.4): 1.0935317
• Log P: 1.0935317
• Molar Refractivity: 55.4574 cm^3
• Polarizability: 21.518803 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: C6H5CH2O2CNHCH2CH2CHO

DETAILS

Sigma Aldrich - 592951

Packaging
1 g in glass bottle