Rocastine - ≥99% , CAS No.91833-49-7

CAS: 91833-49-7 Cat. No.: R1341276 PubChem CID: 57520

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

작업 유형

ANTAGONIST

순수함

≥99%

이름과 식별자

정식 스마일

CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C

IUPAC Name

2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione

InChIKey

DPPDPATYPQFYDL-UHFFFAOYSA-N

INCHI

1S/C13H19N3OS/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10/h4-5,7,10H,6,8-9H2,1-3H3

이성체 SMILES

CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C

대체 CAS

91833-49-7

PubChem CID

57520

MeSH 용어

2-(2-(dimethylamino)ethyl)-2,3-dihydro-4-methylpyrido(3,2-f)-1,4-oxazepine-5(4H)-thione;AHR 11325;AHR-11325;rocastine;rocastine fumarate;rocastine hydrochloride, hydrate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Thiolactams Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Pyridine - Heteroaromatic compound - Thiolactam - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Thiocarbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

화학 및 물리적 특성

• 분자량: 265.380 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 265.125 Da
• Monoisotopic Mass: 265.125 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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 ≥99% 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 91833-49-7. InChIKey DPPDPATYPQFYDL-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.