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1161-13-3

Basic Information
CAS No.: 1161-13-3
Name: N-Cbz-L-Phenylalanine
Article Data: 164
Molecular Structure:
Molecular Structure of 1161-13-3 (N-Cbz-L-Phenylalanine)
Formula: C17H17NO4
Molecular Weight: 299.326
Synonyms: (Benzyloxycarbonyl)phenylalanine;(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoic acid;Alanine, N-carboxy-3-phenyl-, N-benzyl ester, L-;N-((Phenylmethoxy)carbonyl)-L-phenylalanine;3-phenyl-2-phenylmethoxycarbonylamino-propanoic acid;L-N-Carboxy-3-phenylalanine N-benzyl ester;Z-L-Phe-OH;Z-PHE-OH;CBZ-L-Phenylalanine;CBZ-L-Phe-OH;Cbz-Phe-OH;Z-L-Phenylalanine;N-Carbobenzyloxy-L-Phenylalanine;N-Z-L-Phenylalanine;N-Benzyloxycarbonyl-L-phenylalanine;
EINECS: 214-599-3
Density: 1.248 g/cm3
Melting Point: 85-88 °C
Boiling Point: 511.5 °C at 760mmHg
Flash Point: 263.1 °C
Appearance: white amorphous powder
Hazard Symbols: HarmfulXn
Risk Codes: 62-36/37/38-20/21/22
Safety: 22-24/25-36-26
PSA: 75.63000
LogP: 2.99960
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  • 1161-13-3  CAS NO.1161-13-3

  • Casno:

    1161-13-3

    1161-13-3 CAS NO.1161-13-3

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Specification

The IUPAC name of Carbobenzoxyphenylalanine is 3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid . With the CAS registry number 1161-13-3, it is also named as (Benzyloxycarbonyl)phenylalanine ; Carbobenzoxy-L-phenylalanine ; L-N-Carboxy-3-phenylalanine N-benzyl ester ; N-((Phenylmethoxy)carbonyl)-L-phenylalanine ; N-Carbobenzoxy-L-phenylalanine ; Alanine, N-carboxy-3-phenyl-, N-benzyl ester, L- .

The Carbobenzoxyphenylalanine is white amorphous powder which should be stored at RT. When heated to decomposition it emits toxic fumes of NOx. This product can be used for protein and peptide synthesis, etc., and widely used in medicine, biochemistry, food, cosmetics and other products synthesis. It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Risk of impaired fertility. So people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.58 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.49 ; (4)ACD/LogD (pH 7.4): 0.02 ; (5)ACD/BCF (pH 5.5): 2.52 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 17.21 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 7 ; (12)Index of Refraction: 1.591 ; (13)Molar Refractivity: 81.08 cm3 ; (14)Molar Volume: 239.7 cm3 ; (15)Polarizability: 32.14×10-24 cm3 ; (16)Surface Tension: 53 dyne/cm ; (17)Enthalpy of Vaporization: 82.38 kJ/mol ; (18)Vapour Pressure: 2.76E-11 mmHg at 25°C ; (19)Rotatable Bond Count: 7 ; (20)Tautomer Coun: 2 ; (21)Exact Mass: 299.115758 ; (22)MonoIsotopic Mass: 299.115758 ; (23)Topological Polar Surface Area: 75.6 ; (24)Heavy Atom Count: 22..

People can use the following data to convert to the molecule structure. SMILES: O=C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2; InChI: InChI=1/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20).  

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravaginal 250mg/kg (250mg/kg)   Journal of Pharmaceutical Sciences. Vol. 68, Pg. 696, 1979.
mouse LD50 unreported 251mg/kg (251mg/kg)   Journal of Pharmaceutical Sciences. Vol. 67, Pg. 1726, 1978.