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23107-12-2

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Basic Information
CAS No.: 23107-12-2
Name: DEHYDRORETRONECINE
Article Data: 5
Molecular Structure:
Molecular Structure of 23107-12-2 (DEHYDRORETRONECINE)
Formula: C8H11 N O2
Molecular Weight: 153.20
Synonyms: 1H-Pyrrolizine-7-methanol,2,3-dihydro-1-hydroxy-, (R)-; Retronecine, 3,8-didehydro- (8CI); Dehydroretronecine;Retronecine pyrrole
Density: 1.39g/cm3
Boiling Point: 361.2°Cat760mmHg
Flash Point: 172.3°C
Safety: Confirmed carcinogen with experimental carcinogenic and neoplastigenic data. Poison by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 45.39000
LogP: 0.41750
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Chemistry

Product Name: Dehydroretronecine (CAS NO.23107-12-2)


Molecular Formula: C8H11NO2
Molecular Weight: 153.20g/mol
Mol File: 23107-12-2.mol
Boiling point: 361.2 °C at 760 mmHg
Flash Point: 172.3 °C
Density: 1.39 g/cm3
Surface Tension: 55.5 dyne/cm
Enthalpy of Vaporization: 64.05 kJ/mol
Vapour Pressure: 7.54E-06 mmHg at 25°C
XLogP3-AA: -1
H-Bond Donor: 2
H-Bond Acceptor: 2
Structure Descriptors of Dehydroretronecine (CAS NO.23107-12-2):
  IUPAC Name: (1R)-7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-ol
  Canonical SMILES: C1CN2C=CC(=C2C1O)CO
  Isomeric SMILES: C1CN2C=CC(=C2[C@@H]1O)CO
  InChI: InChI=1S/C8H11NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,3,7,10-11H,2,
4-5H2/t7-/m1/s1 
  InChIKey: QFPRRXUPCPFWKD-SSDOTTSWSA-N

Toxicity Data With Reference

1.    

mmo-sat 500 µg/plate

     MUREAV    Mutation Research. 149 (1985),485.
2.    

sce-hmn:lym 1 µmol/L

     MUREAV    Mutation Research. 149 (1985),485.
3.    

dni-rat:lvr 100 µmol/L

     CBINA8    Chemico-Biological Interactions. 30 (1980),325.
4.    

oms-rat:lvr 20 µmol/L

     CBINA8    Chemico-Biological Interactions. 30 (1980),325.
5.    

otr-ham:kdy 250 µg/L

     CRNGDP    Carcinogenesis. 1 (1980),161.
6.    

ipr-rat LD50:122 mg/kg

     CBINA8    Chemico-Biological Interactions. 12 (1976),299.

Consensus Reports

IARC Cancer Review: Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 10 (1976),p. 333.(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

Confirmed carcinogen with experimental carcinogenic and neoplastigenic data. Poison by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Dehydroretronecine ,its CAS NO. is 23107-12-2,the synonyms is 1H-Pyrrolizine-7-methanol, 2,3-dihydro-1-hydroxy-, (R)- ; CCRIS 1862 ; Retronecine, 3,8-didehydro- ; Retronecine pyrrole .