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CAS No.: | 7730-20-3 |
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Name: | 6-FLUORO-DL-TRYPTOPHAN |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H11FN2O2 |
Molecular Weight: | 222.219 |
Synonyms: | DL-Tryptophan, 6-fluoro-;Tryptophan, 6-fluoro-, DL- (8CI);6-Fluoro-DL-tryptophan;DL-6-Fluorotryptophan;DL-6-Fluorotryptophane;NSC 9364; |
EINECS: | 231-788-6 |
Density: | 1.442 g/cm3 |
Melting Point: | 280-285 °C (dec.)(lit.) |
Boiling Point: | 450.7 °C at 760 mmHg |
Flash Point: | 226.4 °C |
Appearance: | almost white to beige powder |
Hazard Symbols: | T |
Safety: | 24/25 |
PSA: | 79.11000 |
LogP: | 1.96170 |
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The Tryptophan, 6-fluoro-, with the CAS registry number 7730-20-3 and EINECS registry number 231-788-6, has the systematic name of 6-fluorotryptophan. It is a kind of almost white to beige powder, and belongs to the product categories: Indoles and derivatives; A - H; Amino Acids; Modified Amino Acids. And the molecular formula of the chemical is C11H11FN2O2. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Tryptophan, 6-fluoro- are as followings: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): -1.41; (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: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 57.76 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 22.89×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.442 g/cm3; (19)Flash Point: 226.4 °C; (20)Enthalpy of Vaporization: 74.78 kJ/mol; (21)Boiling Point: 450.7 °C at 760 mmHg; (22)Vapour Pressure: 6.54E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(N)Cc2c1ccc(F)cc1nc2
(2)InChI: InChI=1/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
(3)InChIKey: YMEXGEAJNZRQEH-UHFFFAOYAP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | Biochemical Pharmacology. Vol. 15, Pg. 2134, 1966. |