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15503-86-3

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Basic Information
CAS No.: 15503-86-3
Name: isatidine
Molecular Structure:
Molecular Structure of 15503-86-3 (isatidine)
Formula: C18H25 N O7
Molecular Weight: 367.399
Synonyms: Isatidine(6CI,7CI); Retrorsine, N-oxide (8CI); Senecionan-11,16-dione, 12,18-dihydroxy-,4-oxide; Retrorsine oxide
Density: g/cm3
Melting Point: 145°C
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion and intraperitoneal routes. Moderately toxic by intravenous route. Questionable carcinogen with experimental neoplastigenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
PSA: 122.49000
LogP: 0.13660
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    Isatidine

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Chemistry

Molecule structure of Retrorsine-N-oxide (CAS NO.15503-86-3):

Molecular Weight: 367.3936 g/mol
Molecular Formula: C18H25NO7
H-Bond Donor: 2
H-Bond Acceptor: 7
Rotatable Bond Count: 1
Exact Mass: 367.163102
MonoIsotopic Mass: 367.163102
Topological Polar Surface Area: 116
Heavy Atom Count: 26
Complexity: 673
Defined Atom StereoCenter Count: 4
Undefined Atom StereoCenter Count: 1
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1 
Canonical SMILES: CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
Isomeric SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)
O)C
InChI: InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
InChIKey of Retrorsine-N-oxide (CAS NO.15503-86-3): IDIMIWQPUHURPV-WTWIWYCDSA-N

Toxicity Data With Reference

1.    

sln-dmg-par 10 mmol/L

     JOGNAU    Journal of Genetics. 59 (1966),273.
2.    

orl-rat LD50:48 mg/kg

     CBINA8    Chemico-Biological Interactions. 5 (1972),227.
3.    

ipr-rat LD50:250 mg/kg

     CBINA8    Chemico-Biological Interactions. 5 (1972),227.
4.    

ivn-mus LD50:835 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 75 (1942),83.

Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 10 ,1976,p. 269.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Safety Profile

Poison by ingestion and intraperitoneal routes. Moderately toxic by intravenous route. Questionable carcinogen with experimental neoplastigenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
RIDADR: 1544
HazardClass: 6.1(a)
PackingGroup: II

Specification

 Retrorsine-N-oxide (CAS NO.15503-86-3) is also called 12,18-Dihydroxysenecionan-11,16-dione 4-oxide ; 12,18-Dihydroxysenecionan-11,16-dione-4-oxide ; 4-27-00-06664 (Beilstein Handbook Reference) ; BRN 0058804 ; CCRIS 4339 ; HSDB 3499 ; Isatidine ; Retrorsine N-oxide ; Retrorsine oxide ; Senecionan-11,16-dione, 12,18-dihydroxy-, 4-oxide ; cis-Retronecic acid ester of retronecine-N-oxide ; trans-15-Ethylidene-12beta-hydroxy-12alpha-hydroxymethyl-
13beta-methylsenec-1-enine-4-oxide .