1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate | CAS No. 6556-11-2

1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate

Basic Information

CAS Number

6556-11-2

Molecular Formula

C42H30N6O12

Molecular Weight

810.73 g/mol

AD

Basic Physical Properties

Melting Point

254-256 ºC

Boiling Point

755.54°C (rough estimate)

Density

1.3348 (rough estimate)

Flash Point

496.3°C

Refractive Index

1.6400 (estimate)

C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7

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

LogP

3.723600000000003

Topological Polar Surface Area

235.14 Ų

Hydrogen Bond Donor/Acceptor

0 / 18

Complexity

1210

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • NS00082344
  • 6556-11-2
  • Esantene
  • A914042
  • NCGC00532507-01
  • EINECS 229-485-9
  • 5-22-02-00067 (Beilstein Handbook Reference)
  • CHEBI:31699
  • Inositolo nicotinato [DCIT]
  • NSC 49506
  • Win 9154
  • (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
  • DTXSID2023147
  • AC-8131
  • myo-Inosithexanicotinat
  • myo-Inositol, hexa-3-pyridinecarboxylate
  • NSC-81283
  • DB08949
  • BRN 0077649
  • NS00003184
  • inositol hexanicotinate
  • 497820-05-0
  • SCHEMBL13557040
  • AKOS015951374
  • Nicotinate d'inositol
  • mesoinositol hexanicotinate
  • Inositol niacinate [USAN]
  • INOSITOL NICOTINATE [WHO-DD]
  • DTXSID10859980
  • SR-01000883744
  • 3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester

MDL Number

MFCD00006387

Customs Code

2933990090

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