benzyl N-(2,3-dihydroxypropyl)carbamate

• ChemBase ID: 151004
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1ccc(cc1)COC(=O)NCC(CO)O
• Canonical SMILES: OCC(CNC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C11H15NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)
• InChIKey: DAMJAHUBTRVKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2,3-dihydroxypropyl)carbamate
• IUPAC Traditional name: benzyl N-(2,3-dihydroxypropyl)carbamate
• Synonyms: N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol; N-(苄氧羰基)-3-氨基-1,2-丙二醇

Database IDs

• CAS Number: 108587-40-2
• MDL Number: MFCD03093965
• PubChem SID: 24878275; 162245163
• PubChem CID: 3362144

CALCULATED PROPERTIES

• Acid pKa: 13.833729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21671504
• LogD (pH = 7.4): 0.21671489
• Log P: 0.21671504
• Molar Refractivity: 57.8536 cm^3
• Polarizability: 22.714418 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2O2CNHCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 539910

Packaging
25 g in glass bottle