NCI172112 - ≥99% , CAS No.56605-16-4

Name: NCI172112 - ≥99% , CAS No.56605-16-4
Brand: Aladdin Scientific
SKU: N648029
Availability: InStock

CAS: 56605-16-4 Cat. No.: N648029 Molecular Weight: 336.26 PubChem CID: 41945

COA

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NCI172112 - ≥99% CAS No(56605-16-4) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥99%

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

NCI172112 is a classical bifunctional alkylating agent synthesized in an effort to develop antitumor agents effective against CNS tumors.

In Vivo

NCI172112 (Spirohydantoin mustard, SHM) might serve as a carrier to cross the blood brain barrier . The cumulative excretion of radioactivity in the urine and faeces of rats after administration of [2-chloroethyl-U- 14 C]NCI172112 or [hydantoin-4- 14 C]NCI172112 ( 3.13 mg/kg. i.v.) is measured. Four hours after dosing, a significantly (P<0.005) greater amount of radioactivity has been excreted in the urine of rats treated with [hydantoin- 14 C]NCI172112 than with [ethyl- 14 C]NCI172112. However, by 24 h, approx.50% of dose is recovered in the urine with both labelled materials. Clearance of radioactivity in the faeces is slow, but, as for the renal excretion, is significantly greater for the hydantoin- 14 C moiety. No radioactivity is found in the expired air of a rat receiving a single dosing of [hydantoin- 14 C]NCI172112 and less than 1% is measured after administration of [ethyl- 14 C]NCI172112. Renal clearance of radioactivity is similar 4 h after administration of [ 14 C]NCI172112 to rats with biliary cannulas, with 14.1±2.9 and 17.5±2.1% of the ethyl- 14 C and 34.5±2.5 and 33.1±6.3%, of the hydantoin- 14 C dose appearing in the urine after dosing with 3.13 and 6.25 mg/kg,\nrespectively. A difference in the 4 h urinary excretion of the two labels also is observed in dogs given [ 14 C]NCI172112 (1 mg/kg, i.v.). The percentages of hydantoin- 14 C and ethyl- 14 C eliminated are 29.4±2.7% and 17.2±3.5%, respectively (P<0.05). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Animal administration

Rats Male Sprague-Dawley rats (190-240 g) are lightly anaesthetized with pentobarbital (30 mg/kg i.p.) and [ 14 C]NCI172112 (2 μCi/rat, 3.13 mg/kg) dissolved in DMSO injected into the femoral vein . The animals are individually housed in glass metabolic cages, with access to food and water for 96 h, and urine and faeces are collected separately. At 96 h, the rats are killed with an overdose of pentobarbital and each carcass is homogenized in 4 vol. water with a Waring blender. Radioactivity in aliquots of drug soln. and urine are measured by liquid scintillation counting with 15 mL phosphor. Dogs Female foxhounds, weighing 15-20 kg , are anaesthetized with pentobarbital (30 mg/kg) and are maintained in this state throughout the experiment with aditional pentobarbital. [ 14 C] NCI172112 (50-60 μCi, 1 mg/kg) in 1 mL DMSO is administered to the dogs via a catheter inserted into the femoral vein . Blood samples are withdrawn from the femoral artery by means of an indwelling catheter at timed intervals from 1 min to 4 h and transferred to heparinized tubes chilled on crushed ice. Immediately, a 0.5 mL aliquot is removed and extracted with three 2 mL vol. of cold toluene. The remaining blood is centrifuged, and 0.5 mL aliquots of plasma digested with NCS, extracted with 2 mL vol. of toluene or diluted with 2 mL 10% trichloroacetic acid. From the initial sampling of the dog blood to the start of the extraction or pptn. procedures for plasma, 8-14 min elapsed. aladdin has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

NCI172112 is a classical bifunctional alkylating agent synthesized in an effort to develop antitumor agents effective against CNS tumors.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

Canonical Smiles	C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl
IUPAC Name	3-[2-[bis(2-chloroethyl)amino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
InChIKey	QNKJFXARIMSDBR-UHFFFAOYSA-N
INCHI	1S/C14H23Cl2N3O2/c15-6-8-18(9-7-16)10-11-19-12(20)14(17-13(19)21)4-2-1-3-5-14/h1-11H2,(H,17,21)
Isomeric SMILES	C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl
Alternate CAS	56605-16-4
PubChem CID	41945
NSC Number	172112
MeSH Entry Terms	NSC 172112;spirohydantoin mustard;spiromustine
Molecular Weight	336.26

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azolidines
    - Subclass Imidazolidines
      - Level5 Imidazolidinones
        Level6 Imidazolidinediones
        Level7 Hydantoins

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Imidazolidines
Intermediate Tree Nodes	Imidazolidinones - Imidazolidinediones
Direct Parent	Hydantoins
Alternative Parents	Alpha amino acids and derivatives Nitrogen mustard compounds N-acyl ureas Dicarboximides Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Hydantoin - Alpha-amino acid or derivatives - Nitrogen mustard - Ureide - N-acyl urea - Dicarboximide - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Alkyl chloride - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

A498 (42825 Activities)

Solubility	DMSO : 100 mg/mL (297.39 mM; Need ultrasonic)
Molecular Weight	336.300 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	335.117 Da
Monoisotopic Mass	335.117 Da
Topological Polar Surface Area	52.700 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	380.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1