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(S)-Boc-2,4-Dichlorophenylalanine

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Name

(S)-Boc-2,4-Dichlorophenylalanine

EINECS N/A
CAS No. 114873-04-0 Density 1.323 g/cm3
PSA 75.63000 LogP 3.90470
Solubility N/A Melting Point 133-137 °C
Formula C14H17Cl2NO4 Boiling Point 476.1 °C at 760 mmHg
Molecular Weight 334.199 Flash Point 241.8 °C
Transport Information N/A Appearance white powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 114873-04-0 (BOC-D-2,4-DICHLOROPHENYLALANINE) Hazard Symbols IrritantXi
Synonyms

(S)-Boc-2,4-Dichlorophenylalanine;

Article Data 1

(S)-Boc-2,4-Dichlorophenylalanine Specification

The L-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 114873-04-0, is also known as (S)-Boc-2,4-Dichlorophenylalanine. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives; Peptide and A-amino. This chemical's molecular formula is C14H17Cl2NO4 and molecular weight is 334.20. What's more, its IUPAC name is (2S)-3-(2,4-Dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid and systematic name is called N-(tert-Butoxycarbonyl)-2,4-dichloro-L-phenylalanine. In addition, it is white powder.

Physical properties about L-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- are: (1) ACD/LogP: 4.17; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2; (4) ACD/LogD (pH 7.4): 0.59; (5) ACD/BCF (pH 5.5): 5.93; (6) ACD/BCF (pH 7.4): 1; (7) 9ACD/KOC (pH 5.5): 30.19; (8) ACD/KOC (pH 7.4): 1.15; (9) #H bond acceptors: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 55.84 Å2; (13) Index of Refraction: 1.548; (14) Molar Refractivity: 80.24 cm3; (15) Molar Volume: 252.5 cm3; (16) Surface Tension: 47 dyne/cm; (17) Density: 1.323 g/cm3; (18) Flash Point: 241.8 °C; (19) Enthalpy of Vaporization: 77.93 kJ/mol; (20) Boiling Point: 476.1 °C at 760 mmHg; (21) Vapour Pressure: 7.13E-10 mmHg at 25 °C; (22) Melting Point: 133-137 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable gloves and eye/face protection. In addition, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(Cl)ccc1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2) InChI: InChI=1/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
(3) InChIKey: KSDWBXFRQWMWHO-NSHDSACABL

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