(1R,2S,3S,4R,5S,6r)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

• ChemBase ID: 132852
• Molecular Formular: C42H30N6O12
• Molecular Mass: 810.7206
• Monoisotopic Mass: 810.19217043
• SMILES: c1cncc(c1)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1
• InChI: InChI=1S/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/t31-,32-,33-,34+,35-,36-
• InChIKey: MFZCIDXOLLEMOO-GYSGTQPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,4R,5S,6r)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
• IUPAC Traditional name: (1R,2S,3S,4R,5S,6r)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
• Synonyms: myo-Inositol hexa-3-pyridinecarboxylate; Inositol niacinate; myo-Inositol hexanicotinate

Database IDs

• CAS Number: 6556-11-2
• EC Number: 229-485-9
• MDL Number: MFCD00006387
• PubChem SID: 162227129; 24895970
• PubChem CID: 3720

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 3.8709834
• LogD (pH = 7.4): 3.8835936
• Log P: 3.883755
• Molar Refractivity: 201.7656 cm^3
• Polarizability: 78.903915 Å^3
• Polar Surface Area: 235.14 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 254-256 °C(lit.)

Safety Information

• RTECS: NM7535400
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves