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CAS No.: | 1145-56-8 |
---|---|
Name: | CHLOROACETYL-L-TYROSINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H12ClNO4 |
Molecular Weight: | 257.674 |
Synonyms: | (2S)-2-(2-Chloroacetylamino)-3-(4-hydroxyphenyl)propanoic acid; |
EINECS: | 214-544-3 |
Density: | 1.411 g/cm3 |
Melting Point: | 153-154 °C |
Boiling Point: | 556.6 °C at 760 mmHg |
Flash Point: | 290.4 °C |
Safety: | 24/25 |
PSA: | 86.63000 |
LogP: | 1.13380 |
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The L-Tyrosine,N-(chloroacetyl)- (9CI), with the CAS registry number of 1145-56-8, is also known as (2S)-2-(2-Chloroacetylamino)-3-(4-hydroxyphenyl)propanoic acid. It belongs to the product categories of Substrates; A - H; Amino Acids; Modified Amino Acids. Its EINECS registry number is 214-544-3. Its molecular formula is C11H12ClNO4 and molecular weight is 257.67. What's more, its systematic name is N-(Chloroacetyl)-L-tyrosine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should avoid contacting with skin and eyes.
Physical properties about the L-Tyrosine,N-(chloroacetyl)- (9CI) are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -3.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 61.57 cm3; (15)Molar Volume: 182.5 cm3; (16)Surface Tension: 60.4 dyne/cm; (17)Density: 1.411 g/cm3; (18)Flash Point: 290.4 °C; (19)Enthalpy of Vaporization: 88.2 kJ/mol; (20)Boiling Point: 556.6 °C at 760 mmHg; (21)Vapour Pressure: 3.16E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCC(=O)N[C@H](C(=O)O)Cc1ccc(O)cc1
(2) InChI: InChI=1/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1
(3) InChIKey: GDOGSOZOUAVIFX-VIFPVBQEBS