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1845-11-0

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Basic Information
CAS No.: 1845-11-0
Name: Nafoxidine
Article Data: 8
Molecular Structure:
Molecular Structure of 1845-11-0 (Nafoxidine)
Formula: C29H31 N O2
Molecular Weight: 425.571
Synonyms: Pyrrolidine,1-[2-[p-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthyl)phenoxy]ethyl]- (7CI,8CI);1-(2-[p-(3,4-Dihydro-6-methoxy-2-phenyl-1-naphthyl)phenoxy]ethyl)pyrrolidine;Nafoxidene; Nafoxidine
Density: 1.137g/cm3
Boiling Point: 574.5°Cat760mmHg
Flash Point: 176.7°C
Safety: Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 21.70000
LogP: 6.01300
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Chemistry

Product Name: Nafoxidine (CAS NO.1845-11-0)


Molecular Formula: C29H31NO2
Molecular Weight: 425.61g/mol
Mol File: 1845-11-0.mol
Boiling point: 574.5 °C at 760 mmHg
Flash Point: 176.7 °C
Density: 1.137 g/cm3
Surface Tension: 46 dyne/cm
Enthalpy of Vaporization: 86.07 kJ/mol
Vapour Pressure: 3.33E-13 mmHg at 25
XLogP3-AA: 5.8
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Nafoxidine (CAS NO.1845-11-0):
  IUPAC Name: 1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine
  Canonical SMILES: COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5
  InChI: InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3 
  InChIKey: JEYWNNAZDLFBFF-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-hmn:mmr 1 µmol/L

     CNREA8    Cancer Research. 45 (1985),1611.
2.    

scu-rat TDLo:250 µg/kg (1D pre):REP

     JMCMAR    Journal of Medicinal Chemistry. 25 (1982),323.
3.    

scu-rat TDLo:500 µg/kg:ETA

     JSTBBK    Journal of Steroid Biochemistry. 12 (1980),47.

Safety Profile

Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Nafoxidine ,its CAS NO. is 1845-11-0,the synonyms is 1-(2-(p-(3,4-Dihydro-6-methoxy-2-phenyl-1-naphthyl)phenoxy)ethyl)pyrrolidine ; 5-20-01-00210 (Beilstein Handbook Reference) ; BRN 1440873 ; NSC 70735 ; Nafoxidinum ; Pyrrolidine, 1-(2-(4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy)ethyl)- .