(±)-Dropropizine - analytical standard, for drug analysis , CAS No.17692-31-8

CAS: 17692-31-8 Cat. No.: D118869 Molecular Weight: 236.31 EC Number: 241-683-7

GRADE & PURITY Analytical standard, for drug analysis

Synonyms

HMS1921B07 | NSC-757820 | Prestwick1_000245 | Dropropizinum [INN-Latin] | NCGC00018230-05 | rac Dropropizine | 3-(4-Phenyl-1-piperazinyl)-1,2-propanediol | 3-(4-phenylpiperazinyl)propane-1,2-diol | DROPROPIZINE [MI] | BSPBio_000030 | Tox21_110842_1 | Dopr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HMS1921B07 | NSC-757820 | Prestwick1_000245 | Dropropizinum [INN-Latin] | NCGC00018230-05 | rac Dropropizine | 3-(4-Phenyl-1-piperazinyl)-1, 2-propanediol | 3-(4-phenylpiperazinyl)propane-1, 2-diol | DROPROPIZINE [MI] | BSPBio_000030 | Tox21_110842_1 | Dopr

Specifications & Purity

analytical standard, for drug analysis

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
• IUPAC Name: 3-(4-phenylpiperazin-1-yl)propane-1,2-diol
• InChIKey: PTVWPYVOOKLBCG-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
• Isomeric SMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 236.31
• Reaxy-Rn: 615737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=615737&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines 1,3-aminoalcohols Trialkylamines Secondary alcohols 1,2-diols 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,3-aminoalcohol - 1,2-diol - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Secondary alcohol - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Amine - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

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Cavia porcellus (23802 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 236.310 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 236.152 Da
• Monoisotopic Mass: 236.152 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhenhe Chen, Jianling Sun, Yong He, Tingting Zhang, Run Hao, Aijun Shi, Eduardo Enciso.  (2018)  Enhanced fluorescence detection of enrofloxacin with curved-surface responsive inverse opal polymers and molecular imprinting.  Analytical Methods,  11  (8): (1043-1052).  [PMID:] [10.1039/C8AY02329H]