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Mepazine hydrochloride monohydrate

PubChem CID
44154839
Structure
Mepazine hydrochloride monohydrate_small.png
Mepazine hydrochloride monohydrate_3D_Structure.png
Molecular Formula
Synonyms
  • Mepazine hydrochloride monohydrate
  • 6146-88-9
  • UNII-AF6V3D768R
  • AF6V3D768R
  • pecazine hydrochloride monohydrate
Molecular Weight
364.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2009-08-20
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Mepazine hydrochloride monohydrate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-[(1-methylpiperidin-3-yl)methyl]phenothiazine;hydrate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C19H22N2S.ClH.H2O/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;;/h2-5,8-11,15H,6-7,12-14H2,1H3;1H;1H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

TWEHDGPVRLPOEF-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C19H25ClN2OS
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

6146-88-9

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 NCI Thesaurus Code

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
364.1376123 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
364.1376123 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
32.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
352
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 NCI Thesaurus Tree

6.2 ChemIDplus

6.3 EPA DSSTox Classification

7 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    10-[(1-Methylpiperidin-3-yl)methyl]-10H-phenothiazine--hydrogen chloride--water (1/1/1)
    https://comptox.epa.gov/dashboard/DTXSID80977024
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. Wikidata
    pecazine hydrochloride monohydrate
    https://www.wikidata.org/wiki/Q27273906
  6. PubChem
  7. NCBI
CONTENTS