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Name |
3-n-Butylphthalide |
EINECS | 228-000-8 |
CAS No. | 6066-49-5 | Density | 1.077 g/cm3 |
PSA | 26.30000 | LogP | 3.08830 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H14O2 | Boiling Point | 312.775 °C at 760 mmHg |
Molecular Weight | 190.242 | Flash Point | 128.282 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Butylphthalide;3-Butyl-1(3H)-isobenzofuranone;Butylphthalide;1(3H)-Isobenzofuranone, 3-butyl-;Phthalide, 3-butyl-; |
Article Data | 64 |
The 3-n-Butylphthalide, with the CAS registry number 6066-49-5, is also known as 1(3H)-Isobenzofuranone, 3-butyl-. Its EINECS number is 228-000-8. This chemical's molecular formula is C12H14O2 and molecular weight is 190.24. What's more, its systematic name is 3-Butyl-2-benzofuran-1(3H)-one. Its classification codes are: (1)Central Nervous System Agents; (2)Hematologic Agents; (3)Neuroprotective agents; (4)Platelet Aggregation Inhibitors; (5)Protective Agents; (6)Skin / Eye Irritant. This chemical may be beneficial for the treatment of ischemic stroke with multiple actions on different pathophysiological processes. It is isolated from phenolic part of Ligusticum wallichii Franch.
Physical properties of 3-n-Butylphthalide are: (1)ACD/LogP: 3.053; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 123.18; (6)ACD/BCF (pH 7.4): 123.18; (7)ACD/KOC (pH 5.5): 1091.51; (8)ACD/KOC (pH 7.4): 1091.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 54.144 cm3; (15)Molar Volume: 176.651 cm3; (16)Polarizability: 21.464×10-24cm3; (17)Surface Tension: 37.18 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 128.282 °C; (20)Enthalpy of Vaporization: 55.38 kJ/mol; (21)Boiling Point: 312.775 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-(w-iodobutyl)phthalide by heating. This reaction will need reagent tributyltin hydride and solvent benzene with the reaction time of 3 hours. The yield is about 87%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(c2ccccc12)CCCC
(2)Std. InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
(3)Std. InChIKey: HJXMNVQARNZTEE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 2450mg/kg (2450mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 251, 1979. |