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4317-14-0

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Basic Information
CAS No.: 4317-14-0
Name: amitriptyline N-oxide
Article Data: 4
Molecular Structure:
Molecular Structure of 4317-14-0 (amitriptyline N-oxide)
Formula: C20H23 N O
Molecular Weight: 293.409
Synonyms: 5H-Dibenzo[a,d]cycloheptene-D5,g-propylamine, 10,11-dihydro-N,N-dimethyl-, N-oxide(7CI,8CI); Amitriptyline N-oxide; Amitriptyline oxide; Amitriptylinoxide;Equilibrin
Density: g/cm3
Melting Point: 228-230°; mp 102-103°
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion, intraperitoneal, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 29.43000
LogP: 4.20210
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Chemistry

Empirical Formula of Amitriptyline N-oxide (CAS NO.4317-14-0): C20H23NO
Molecular Weight: 293.4027 
Structure of Amitriptyline N-oxide (CAS NO.4317-14-0):
                        
Canonical SMILES: C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]
InChI: InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChIKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:1800 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
2.    

ipr-rat LD50:110 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
3.    

ivn-rat LD50:25 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
4.    

orl-mus LD50:330 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
5.    

ipr-mus LD50:320 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
6.    

ivn-mus LD50:87 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
7.    

orl-dog LD50:330 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
8.    

orl-rbt LD50:330 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.
9.    

orl-gpg LD50:330 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 28 (1978),1898.

Safety Profile

Poison by ingestion, intraperitoneal, and intravenous routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Amitriptyline N-oxide (CAS NO.4317-14-0) also can be called Amitriptylinoxide ; Equilibrin ; and 1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-N-oxide .