Benzyl carbamate
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Benzyl carbamate

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Carbobenzoxyamide, is an intermediate in the synthesis of various pharmaceutical compounds. It can be also used as nondeuterated internal standards for the quantitative analysis of carisoprodol in blood.

Category
Peptide Synthesis Reagents
Catalog number
BAT-002504
CAS number
621-84-1
Molecular Formula
C8H9NO2
Molecular Weight
151.16
Benzyl carbamate
IUPAC Name
benzyl carbamate
Synonyms
Z-NH2; Z-amide; Benzyl carbamate; Carbamic Acid Benzyl Ester; Carbamic acid, phenylmethyl ester; CbzNH2; PubChem12421
Appearance
White to almost white solid
Purity
≥ 97 %
Density
1.168 g/cm3
Melting Point
86-89 °C
Boiling Point
318.7 °C at 760 mmHg
Storage
Store at RT
Solubility
Soluble in Chloroform, Methanol
InChI
InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChI Key
PUJDIJCNWFYVJX-UHFFFAOYSA-N
Canonical SMILES
C1=CC=C(C=C1)COC(=O)N
1. Benzyl N-(3-chloro-4-fluoro-phen-yl)carbamate
Manavendra K Singh, Alka Agarwal, Satish K Awasthi Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1137. doi: 10.1107/S1600536811012608. Epub 2011 Apr 16.
The title compound, C(14)H(11)ClFNO(2), the phenyl ring (A), the chloro-fluoro-phenyl ring (B) and the central ketone O/C/O group (C) are not coplanar, with dihedral angles B/C = 31.6 (2), A/B = 21.3 (2) and A/C = 50.1 (2)°. The crystal packing is stabilized by N-H⋯O and C-H⋯O inter-actions.
2. (2S,3R)-tert-Butyl N-[4-(N-benzyl-4-fluoro-benzene-sulfonamido)-3-hy-droxy-1-phenyl-butan-2-yl]carbamate
Marcele Moreth, Marcus V N de Souza, James L Wardell, Solange M S V Wardell, Edward R T Tiekink Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1138-9. doi: 10.1107/S1600536812011440. Epub 2012 Mar 21.
In the title mol-ecule, C(28)H(33)FN(2)O(5)S, the mean plane about the tertiary amine group (sum of the angles subtended at the sp(2)-hybridized N atom = 359.7°) forms a dihedral angle of 16.66 (6)° with the phenyl ring adjacent to the carbamate group. The sulfonamide benzene ring and the hy-droxy group lie to either side of the C(2)NS plane, whereas the benzyl-phenyl (connected to the N atom) and carbamate substituents lie to the other side. Supra-molecular layers propagating in the ac plane are found in the crystal, linked by hy-droxy-sulfonamide O-H⋯O and carbamate-carbamate N-H⋯O hydrogen bonds along with C-H⋯O and C-H⋯π inter-actions.
3. Benzyl N-(2-hy-droxy-1-{N'-[(1E)-2-hy-droxy-benzyl-idene]hydrazinecarbon-yl}eth-yl)carbamate
Edward R T Tiekink, Marcus V N de Souza, Alessandra C Pinheiro, Solange M S V Wardell, James L Wardell Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1866-7. doi: 10.1107/S1600536811025128. Epub 2011 Jun 30.
The mol-ecule of the title compound, C(18)H(19)N(3)O(5), adopts a curved arrangement with the terminal benzene rings lying to the same side. The hydroxyl-benzene ring is close to coplanar with the adjacent hydrazine residue [dihedral angle = 11.14 (12)°], an observation which correlates with the presence of an intra-molecular O-H⋯N hydrogen bond. The benzyl ring forms a dihedral angle of 50.84 (13)° with the adjacent carbamate group. A twist in the mol-ecule, at the chiral C atom, is reflected in the dihedral angle of 80.21 (12)° formed between the amide residues. In the crystal, two-dimensional arrays in the ac plane are mediated by O-H⋯O and N-H⋯O hydrogen bonds.
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