Pukateine - ≥93% , CAS No.81-67-4

CAS: 81-67-4 Cat. No.: P996389 PubChem CID: 442340

GRADE & PURITY ≥93%

Storage

Room temperature

Specifications

사양 및 순도

≥93%

보관 조건

Room temperature

순수함

≥93%

이름과 식별자

정식 스마일

CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)O)OCO3

IUPAC Name

(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

InChIKey

IKMXUUHNYQWZBC-GFCCVEGCSA-N

INCHI

1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1

이성체 SMILES

CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3

대체 CAS

81-67-4

PubChem CID

442340

MeSH 용어

(R)-11-hydroxy-1,2-methylenedioxyaporphine;pukateine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Naphthols and derivatives Tetrahydroisoquinolines Benzodioxoles Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - 1-naphthol - Naphthalene - Quinoline - Tetrahydroisoquinoline - Benzodioxole - Aralkylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Oxacycle - Acetal - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• External Descriptors: Isoquinoline alkaloids

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

화학 및 물리적 특성

• 분자량: 295.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 295.121 Da
• Monoisotopic Mass: 295.121 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥93% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 81-67-4. InChIKey IKMXUUHNYQWZBC-GFCCVEGCSA-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.