Inositol nicotinate

CAS Registry Number®

6556-11-2

CAS Name

Inositol nicotinate

Molecular Formula

C42H30N6O12

Molecular Mass

810.72

Cite this Page

Inositol nicotinate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6556-11-2 (retrieved 2024-11-22) (CAS RN: 6556-11-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    254.6 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

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/t31-,32-,33-,34+,35-,36-

InChIKey

InChIKey=MFZCIDXOLLEMOO-GYSGTQPENA-N

SMILES

O(C(=O)C=1C=CC=NC1)[C@@H]2[C@@H](OC(=O)C=3C=CC=NC3)[C@@H](OC(=O)C=4C=CC=NC4)[C@@H](OC(=O)C=5C=CC=NC5)[C@H](OC(=O)C=6C=CC=NC6)[C@H]2OC(=O)C=7C=CC=NC7

Canonical SMILES

O=C(OC1C(OC(=O)C=2C=NC=CC2)C(OC(=O)C=3C=NC=CC3)C(OC(=O)C=4C=NC=CC4)C(OC(=O)C=5C=NC=CC5)C1OC(=O)C=6C=NC=CC6)C=7C=NC=CC7

Other Names for this Substance

  • myo-Inositol, hexa-3-pyridinecarboxylate
  • Inositol, hexanicotinate, myo-
  • Nicotinic acid, hexaester with myo-inositol
  • Esantene
  • Hexanicit

View All

Deleted or Replaced CAS Registry Numbers

2090-94-0, 14154-33-7

CAS INSIGHTSTM
Targeted protein degrader structure, illustration