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164455-27-0

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Basic Information
CAS No.: 164455-27-0
Name: N-Deethyl DorzolaMide Hydrochloride
Molecular Structure:
Molecular Structure of 164455-27-0 (N-Deethyl DorzolaMide Hydrochloride)
Formula: C8H12 N2 O4 S3 . Cl H
Molecular Weight: 332.86
Synonyms: 4H-Thieno[2,3-b]thiopyran-2-sulfonamide,4-amino-5,6-dihydro-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)-; L706803
Boiling Point: 584.3°C at 760 mmHg
Flash Point: 307.2°C
Safety: Moderately toxic by intravenous route. When heated to decomposition it emits toxic vapors of NOx, SOx, and HCl.
PSA: 165.32000
LogP: 4.32540
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Chemistry

IUPAC Name: (4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide hydrochloride 
Empirical Formula: C8H13ClN2O4S3
Molecular Weight: 332.8478g/mol
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 1
Exact Mass: 331.972597
MonoIsotopic Mass: 331.972597
Topological Polar Surface Area: 120
Heavy Atom Count: 18
Formal Charge: 0
Complexity: 504
Flash Point: 307.2 °C
Enthalpy of Vaporization: 87.32 kJ/mol
Boiling Point: 584.3 °C at 760 mmHg
Vapour Pressure: 1.22E-13 mmHg at 25°C
Canonical SMILES: CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N.Cl
Isomeric SMILES: C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N.Cl
InChI: InChI=1S/C8H12N2O4S3.ClH/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12;/h3-4,6H,2,9H2,1H3,(H2,10,13,14);1H/t4-,6-;/m0./s1
InChIKey: VZLLBYYSCGNPPR-DPIOYBAHSA-N
Structure of N-Deethyldorzolamide hydrochloride (CAS NO.164455-27-0):

Toxicity Data With Reference

1.    

ivn-mus LD50:>800 mg/kg

     KSRNAM    Kiso to Rinsho. Clinical Report. 28 (1994),1241.

Safety Profile

Moderately toxic by intravenous route. When heated to decomposition it emits toxic vapors of NOx, SOx, and HCl.

Specification

  N-Deethyldorzolamide hydrochloride , its cas register number is 164455-27-0. It also can be called L 706803 ; 4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-amino-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)- . When N-Deethyldorzolamide hydrochloride (CAS NO.164455-27-0) is heated to decomposition, it emits toxic vapors of NOx, SOx, and HCl.