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224789-15-5 structure

Vardenafil Dihydrochloride Salt

Iupac Name:2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one
CAS No.:224789-15-5
EINECS(EC#): 607-088-5
Molecular Weight:561.52500
Molecular Formula:C23H34Cl2N6O4S (isomer)
1. Names and Identifiers
1.1 Synonyms

2-(2-ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride 2-(2-Ethoxy-5-(4-ethyl-piperazine-1-sulfonyl)-phenyl)-5-methyl-7-propyl-3H-imidazo(5,1-f)(1,2,4)triazin-4-one, hydrochloride 2-[2-ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one hydrochloride 2-[2ethoxy-5-(4-ethyl-piperazine-1-sulphonyl)-phenyl]-5-methyl-7-propyl-3h-imidazo[5,1-f][1,2,4]triazin-4-one hydrochloride 224785-90-4 (base) 224785-91-5 224789-15-5 224789-15-5 (di-hcl) 785V915 AB0012239 AKOS025312515 AKOS032400217 API0004574 AS-12621 BCP21908 C23H32N6O4S.HCl C23H33ClN6O4S CCG-213406 CHEMBL1339 CS-2765 D09989 FT-0675781 HY-B0442A IF61NL91H3 J-014731 MCULE-5671555647 MFCD07369690 MLS006011996 NSC759103 NSC-759103 Pharmakon1600-01505374 Piperazine, 1-((3-(1,4-dihydro-5-methyl-4-oxo-7-propylimidazo(5,1-f)(1,2,4)triazin-2-yl)-4-ethoxyphenyl)sulfonyl)-4-ethyl-, monohydrochloride SCHEMBL973820 SMR004703549 UNII-IF61NL91H3 Vardenafil (hydrochloride) Vardenafil for system suitability, European Pharmacopoeia (EP) Reference Standard Vardenafil HCL Vardenafil hydrochloride Vardenafil hydrochloride (USAN) Vardenafil hydrochloride [USAN] Vardenafil Hydrochloride Salt Vardenafil hydrochloride trihydrate, >=98% (HPLC) Vardenafil hydrochloride trihydrate, European Pharmacopoeia (EP) Reference Standard Vardenafil hydrochloride, United States Pharmacopeia (USP) Reference Standard XCMULUAPJXCOHI-UHFFFAOYSA-N

1.2 Inchi
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
1.3 InChkey
SECKRCOLJRRGGV-UHFFFAOYSA-N
1.4 Canonical Smiles
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
1.5 Isomers Smiles
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl
2. 3D Conformer
3. Properties
3.1 Density
1.37
3.2 Melting Point
214-216 oC
3.3 Boiling Point
692.2ºC at 760mmHg
3.4 Vapour
5.17E-19mmHg at 25°C
3.5 Flash Point
372.5ºC
4. Safety and Handling
4.1 Specification

The Vardenafil dihydrochloride, with the CAS registry number 224789-15-5, has the IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-. And the molecular formula of the chemical is C23H32N6O4S.2(HCl).

The characteristics of Vardenafil dihydrochloride are as followings: (1)H-Bond Donor 3; (2)H-Bond Acceptor 8; (3)Rotatable Bond Count 8; (4)Tautomer Count 21; (5)Exact Mass 560.17393; (6)MonoIsotopic Mass 560.17393; (7)Topological Polar Surface Area 118; (8)Heavy Atom Count 36; (9)Formal Charge 0; (10)Complexity 854; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl.Cl
(2)InChI: InChI=1S/C23H32N6O4S.2ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);2*1H
(3)InChIKey: NOIHTGOGFDFCBN-UHFFFAOYSA-N

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. NMR Spectrum
7. Computational chemical data
  • Molecular Weight:561.52500g/mol
  • Molecular Formula:C23H34Cl2N6O4S
  • Compound Is Canonicalized:True
  • Exact Mass:488.221
  • Monoisotopic Mass:488.221
  • Complexity:854
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:118A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAEABwAAAHgQYQAAADAzh3wYzl5dqFAKo AydydHDSjD0nMKAduBm+XNiMbrrE+TuWOaDuyBPIqWeQwCAOAIAAgAAIAAABAAEAABAAAAAAAAAA AA==
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