Product Name

  • Name

    Inositol nicotinate

  • EINECS 229-485-9
  • CAS No. 6556-11-2
  • Article Data11
  • CAS DataBase
  • Density 1.5 g/cm3
  • Solubility
  • Melting Point 254-256 °C(lit.)
  • Formula C42H30N6O12
  • Boiling Point 897 °C at 760 mmHg
  • Molecular Weight 810.733
  • Flash Point 496.3 °C
  • Transport Information
  • Appearance white powder
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 6556-11-2 (Inositol nicotinate)
  • Hazard Symbols IrritantXi
  • 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;
  • PSA 235.14000
  • LogP 3.72360

Synthetic route

D-myo-inositol
87-89-8

D-myo-inositol

pyridine-3-carbonyl chloride hydrochloride
20260-53-1

pyridine-3-carbonyl chloride hydrochloride

inositol hexanicotinate
6556-11-2

inositol hexanicotinate

Conditions
ConditionsYield
Anschliessendes Erhitzen auf 100grad;
3-pyridinecarbonyl chloride
10400-19-8

3-pyridinecarbonyl chloride

D-myo-inositol
87-89-8

D-myo-inositol

inositol hexanicotinate
6556-11-2

inositol hexanicotinate

Conditions
ConditionsYield
at 90 - 95℃; for 2h; Yield given;
nicotinic acid
59-67-6

nicotinic acid

inositol hexanicotinate
6556-11-2

inositol hexanicotinate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: PCl5, pyridine / 1 h / 70 - 75 °C
2: 2 h / 90 - 95 °C
View Scheme
inositol hexanicotinate
6556-11-2

inositol hexanicotinate

nicotinic acid
59-67-6

nicotinic acid

Conditions
ConditionsYield
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;

Inositol Nicotinate 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.

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