benzyl N-(carbamoylmethyl)carbamate

• ChemBase ID: 73352
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N
• Canonical SMILES: O=C(NCC(=O)N)OCc1ccccc1
• InChI: InChI=1S/C10H12N2O3/c11-9(13)6-12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)
• InChIKey: HQYMUNCIMNFLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(carbamoylmethyl)carbamate
• IUPAC Traditional name: benzyl N-(carbamoylmethyl)carbamate
• Synonyms: N-(Benzyloxycarbonyl)glycinamide; Z-glycinamide; Z-Gly-NH2; Z-Gly-NH2; N-苄氧羰基甘氨酰胺

Database IDs

• CAS Number: 949-90-6
• EC Number: 213-445-2
• MDL Number: MFCD00042825
• Beilstein Number: 2054564
• PubChem SID: 24890271; 162038272
• PubChem CID: 70366

CALCULATED PROPERTIES

• Acid pKa: 13.5234585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20819268
• LogD (pH = 7.4): 0.2081924
• Log P: 0.20819269
• Molar Refractivity: 53.5056 cm^3
• Polarizability: 20.837833 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139 °C; 138-141°C

Safety Information

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

Product Information

• Purity: ≥99.0% (HPLC); 95+%
• Linear Formula: C6H5CH2OOCNHCH2CONH2

DETAILS

Sigma Aldrich - 96170

Packaging
25 g in poly bottle