Nimustine Hydrochloride - ≥98%(HPLC)(T) , CAS No.55661-38-6

CAS: 55661-38-6 Cat. No.: N159515 Formule: C₉H₁₃ClN₆O₂·HCl Poids moléculaire: 309.15 Numéro CE: 678-313-2

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

BN164659 | Nidran (TN) | N'-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitrosourea HCl | Nidran hydrochloride | ACNU 50 | A825909 | CHEBI:7576 | Nimustine hydrochloride [JAN] | WLN: T6N CNJ B1 DZ E1MVNNO&2G | MFCD01676942 | 1-[(4-Amino-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

BN164659 | Nidran (TN) | N'-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitrosourea HCl | Nidran hydrochloride | ACNU 50 | A825909 | CHEBI:7576 | Nimustine hydrochloride [JAN] | WLN: T6N CNJ B1 DZ E1MVNNO&2G | MFCD01676942 | 1-[(4-Amino-2

Spécifications et pureté

≥98%(HPLC)(T)

Mécanismes biochimiques et physiologiques

DNA alkylator and cross-linking agent. Antineoplastic agent. Active in vivo .

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%(HPLC)(T)

Noms et identifiants

• Pubchem Sid: 504756082
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756082
• Sourires canoniques: CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl
• IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
• InChIKey: KPMKNHGAPDCYLP-UHFFFAOYSA-N
• INCHI: 1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
• Isomères SMILES: CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl
• RTECS: YR8450000
• Poids moléculaire: 309.15
• Reaxy-Rn: 4220350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4220350&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyrimidines
• Alternative Parents: Imidolactams Heteroaromatic compounds Organic N-nitroso compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine - Imidolactam - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Alkyl chloride - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
• External Descriptors: hydrochloride

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

Cibles associées (humaines)

HL-60 (67320 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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HeLa (62764 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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Cibles associées (non humaines)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol; Insoluble in Benzene,Ether,Chloroform
• Sensibilité: light sensitive
• Point de fusion (°C): 186°C(lit.)
• Poids moléculaire: 309.150 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 308.056 Da
• Monoisotopic Mass: 308.056 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 292.000
• 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: 2

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