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| CAS No.: | 6556-11-2 |
|---|---|
| Name: | Inositol nicotinate |
| Molecular Structure: | |
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| Formula: | C42H30N6O12 |
| Molecular Weight: | 810.733 |
| Synonyms: | Inositol,hexanicotinate, myo- (7CI,8CI);Nicotinic acid, hexaester with myo-inositol(6CI);3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester;Dilcit;Dilexpal;Esantene;Hamovannid;Hexanicit;Hexanicotinoyl inositol;Hexanicotol;Hexopal;Inositol hexanicotinate;Inositolniacinate;Linodil;Meso-inositol hexanicotinate;Mesonex;Mesotal;Palohex; |
| EINECS: | 229-485-9 |
| Density: | 1.5 g/cm3 |
| Melting Point: | 254-256 °C(lit.) |
| Boiling Point: | 897 °C at 760 mmHg |
| Flash Point: | 496.3 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 235.14000 |
| LogP: | 3.72360 |
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pyridine-3-carbonyl chloride hydrochloride
- 6556-11-2
inositol hexanicotinate
| Conditions | Yield |
|---|---|
| Anschliessendes Erhitzen auf 100grad; |
| Conditions | Yield |
|---|---|
| at 90 - 95℃; for 2h; Yield given; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: PCl5, pyridine / 1 h / 70 - 75 °C 2: 2 h / 90 - 95 °C View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water at 37℃; for 6h; pH=1.1; Reactivity; | |
| With phosphate buffer; Pancreatin at 24℃; for 40h; pH=6.7; Reactivity; | |
| With phosphate buffer for 74h; pH=7.4; Reactivity; | |
| With phosphate buffer; animal liver esterase at 37℃; pH=7.4; Reactivity; |
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Specification
The IUPAC name of Inositol Nicotinate is [2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl]pyridine-3-carboxylate. With the CAS registry number 6556-11-2, it is also named as 1,2,3,5/4,6 Cyclohexanehexol hexanicotinate. The product's categories are Organics; Nutritional Supplements; Nutritional Fortification Substances. Inositol Nicotinate is given the term Inositol hexaniacinate, as well as "No-Flush Niacin".
The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.36; (4)ACD/LogD (pH 7.4): 6.37; (5)ACD/BCF (pH 5.5): 39927.02; (6)ACD/BCF (pH 7.4): 40979.48; (7)ACD/KOC (pH 5.5): 67907.43; (8)ACD/KOC (pH 7.4): 69697.45; (9)#H bond acceptors: 18; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.674; (13)Molar Refractivity: 201.64 cm3; (14)Molar Volume: 536.9 cm3; (15)Polarizability: 79.93×10-24 cm3; (16)Surface Tension: 86.6 dyne/cm; (17)Enthalpy of Vaporization: 130.42 kJ/mol; (18)Vapour Pressure: 6.9E-33 mmHg at 25°C; (19)Rotatable Bond Count: 18; (20)Exact Mass: 810.19217; (21)MonoIsotopic Mass: 810.19217; (22)Topological Polar Surface Area: 235; (23)Heavy Atom Count: 60; (24)Complexity: 1210.
Uses of Inositol Nicotinate: It is a vasodilator which is used to lower cholesterol and expand the role of peripheral vascular.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC6C(OC(=O)c1cccnc1)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C(OC(=O)c4cccnc4)C6OC(=O)c5cccnc5)c7cccnc7
2. InChI:InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 6400mg/kg (6400mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 149, 1973. |
| mouse | LD50 | intravenous | 345mg/kg (345mg/kg) | Drugs in Japan Vol. 6, Pg. 77, 1982. | |
| mouse | LD50 | oral | > 30gm/kg (30000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 149, 1973. | |
| mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 14(5), Pg. 741, 1977. | |
| rat | LD50 | intraperitoneal | > 10gm/kg (10000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 14(5), Pg. 741, 1977. | |
| rat | LD50 | intravenous | 268mg/kg (268mg/kg) | Drugs in Japan Vol. 6, Pg. 77, 1982. | |
| rat | LD50 | oral | > 20gm/kg (20000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 14(5), Pg. 741, 1977. | |
| rat | LD50 | subcutaneous | 1180mg/kg (1180mg/kg) | Drugs in Japan Vol. 6, Pg. 77, 1982. |