4-(Morpholinomethyl)benzonitrile - ≥97% , CAS No.37812-51-4

CAS: 37812-51-4 Cat. No.: M170008 Formula: C₁₂H₁₄N₂O Peso molecolare: 202.25 Numero EC: 998-605-6

GRADE & PURITY ≥97%

Synonyms

AG-690/03081038 | USAF A-3730 | HMS3866H13 | Z55001642 | HMS3886A10 | MFCD00454271 | STL168274 | DTXSID30191253 | 4-Morpholin-4-ylmethylbenzonitrile | AKOS000198532 | DS-2036 | EN300-13208 | SR-01000245339 | FT-0683154 | BRN 1114259 | alpha-(4-Morpholinyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

AG-690/03081038 | USAF A-3730 | HMS3866H13 | Z55001642 | HMS3886A10 | MFCD00454271 | STL168274 | DTXSID30191253 | 4-Morpholin-4-ylmethylbenzonitrile | AKOS000198532 | DS-2036 | EN300-13208 | SR-01000245339 | FT-0683154 | BRN 1114259 | alpha-(4-Morpholinyl

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488188635

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188635

Sorrisi canonici

C1COCCN1CC2=CC=C(C=C2)C#N

IUPAC Name

4-(morpholin-4-ylmethyl)benzonitrile

InChIKey

BCZLYNFDOJXWGN-UHFFFAOYSA-N

INCHI

1S/C12H14N2O/c13-9-11-1-3-12(4-2-11)10-14-5-7-15-8-6-14/h1-4H,5-8,10H2

Isomeri SMILES

C1COCCN1CC2=CC=C(C=C2)C#N

Peso molecolare

202.25

Reaxy-Rn

1114259

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1114259&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Benzonitriles Aralkylamines Morpholines Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Obiettivi associati (umani)

HepG2 (196354 Activities)

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Obiettivi associati (non umani)

Mycobacterium tuberculosis (203094 Activities)

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Trypanosoma brucei (78846 Activities)

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Plasmodium falciparum (966862 Activities)

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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Plasmodium berghei (192651 Activities)

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Methionyl-tRNA synthetase, putative (498 Activities)

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Lysine--tRNA ligase (69390 Activities)

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pks13 Polyketide synthase Pks13 (67344 Activities)

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Wolbachia pipientis (48835 Activities)

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trpS Tryptophan--tRNA ligase (65646 Activities)

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Histidine--tRNA ligase (68896 Activities)

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coaBC Coenzyme A biosynthesis bifunctional protein CoaBC (68296 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 202.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.111 Da
• Monoisotopic Mass: 202.111 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 37812-51-4, the molecular formula is C12H14N2O, and the molecular weight is 202.25 g/mol. InChIKey BCZLYNFDOJXWGN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.