Deriglidole , CAS No.122830-14-2

CAS: 122830-14-2 Cat. No.: D1341284 PubChem CID: 65945

Storage

Store at -20°C

Shipped In

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Specifications

보관 조건

Store at -20°C

배송

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이름과 식별자

• 정식 스마일: CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4
• IUPAC Name: 3-(4,5-dihydro-1H-imidazol-2-yl)-3-propyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
• InChIKey: BADQRNHAZHSOKC-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3/c1-2-7-16(15-17-8-9-18-15)11-13-5-3-4-12-6-10-19(16)14(12)13/h3-5H,2,6-11H2,1H3,(H,17,18)
• 이성체 SMILES: CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4
• 대체 CAS: 122830-14-2
• PubChem CID: 65945
• MeSH 용어: deriglidole;SL 86-0175;SL 86.0175;SL-86.0175

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Dialkylarylamines Aralkylamines Imidolactams Benzenoids Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - Imidolactam - 2-imidazoline - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amidine - Azacycle - Carboxylic acid amidine - Organic 1,3-dipolar compound - Amine - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 255.360 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 255.174 Da
• Monoisotopic Mass: 255.174 Da
• Topological Polar Surface Area: 27.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 391.000
• 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