(S,S)-Hydroxy Bupropion - ≥96%, Contains: ~7.0% Diisopropyl Ether , CAS No.192374-14-4

CAS: 192374-14-4 Cat. No.: S335484 분자식: C₁₃H₁₈ClNO₂ 분자량: 255.74

등급 & 순도 ≥96%, Contains: ~7.0% Diisopropyl Ether

Synonyms

RCOBKSKAZMVBHT-TVQRCGJNSA-N | J-012438 | GW 353162 | DB11790 | Radafaxine [INN] | BDBM50322532 | Radafaxine | (+)-(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol | AKOS030254719 | 2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, (2S,3S)- | 2-M

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

(S,S)-Hydroxy Bupropion is a (S,S) enantiomer metabolite of Bupropion, which is an antidepressant.

사양

동의어

RCOBKSKAZMVBHT-TVQRCGJNSA-N | J-012438 | GW 353162 | DB11790 | Radafaxine [INN] | BDBM50322532 | Radafaxine | (+)-(2S,3S)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol | AKOS030254719 | 2-Morpholinol, 2-(3-chlorophenyl)-3,5,5-trimethyl-, (2S,3S)- | 2-M

사양 및 순도

≥96%, Contains: ~7.0% Diisopropyl Ether

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥96%

이름과 식별자

정식 스마일

CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O

IUPAC Name

(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

InChIKey

RCOBKSKAZMVBHT-TVQRCGJNSA-N

INCHI

1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1

이성체 SMILES

C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O

분자량

255.74

Reaxy-Rn

10540649

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10540649&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Hemiacetals Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Hemiacetal - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

관련 대상(인간)

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Discover Target: SLC6A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A3 Tclin Sodium-dependent dopamine transporter (1 Activities)

Discover Target: SLC6A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

Discover Target: SLC6A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 Activities)

Discover Target: CHRNA1

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha4/beta4 (276 Activities)

Discover Target: CHRNB4

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Hygroscopic
• 분자량: 255.740 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 255.103 Da
• Monoisotopic Mass: 255.103 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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