Monocrotaline | CAS No. 315-22-0

Monocrotaline

Basic Information

CAS Number

315-22-0

Molecular Formula

C16H23NO6

Molecular Weight

325.36 g/mol

AD

Basic Physical Properties

Physical State

White cryst.

Melting Point

204 °C (dec.)

Boiling Point

463.55°C (rough estimate)

Flash Point

278.7°C

Solubility

Readily sol in water /Monocrotaline hydrochloride/

Refractive Index

1.5500 (estimate)

Vapor Pressure

7.5X10-13 mm Hg @ 25 °C /Estimated/

Specific Rotation

-54.8 º (c=5 in chloroform)

CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

InChI

InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

InChIKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

LogP

-0.3925999999999993

Topological Polar Surface Area

96.30000000000001 Ų

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

575

Safety Information

View Safety Information

GHS Hazard Pictograms

H301H301
H351H351

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral
H351 Suspected of causing cancer
Carcinogenicity

Hazard Class

Class 6.1(b) Class 6.1(b)

Storage Conditions

2-8℃

Toxicity

LD50 orally in rats: 71 mg/kg (Newberne)

Synonyms & References

English

  • 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-
  • Spectrum_001224
  • SR-01000838886-3
  • MFCD00084656
  • Prestwick0_000603
  • CCRIS 416
  • (2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-
  • HMS1921P04
  • rel-(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
  • NINDS_000959
  • AKOS015969712
  • CS-6164
  • SR-01000838886-4
  • 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-
  • NCI-C56462
  • HSDB 3513
  • MEGxp0_001899
  • NCGC00262539-03
  • DTXSID9020902
  • JACS 72: 158 (1950)
  • 4-27-00-06660 (Beilstein Handbook Reference)
  • 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-
  • 73077K8HYV
  • SPBio_002725
  • SPECTRUM1502252
  • DivK1c_000959
  • NCGC00179538-02
  • SPBio_000752
  • 109525-74-8
  • Prestwick2_000603
  • 12-beta,13-beta-Dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine

MDL Number

MFCD00084656

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