Verilopam , CAS No.68318-20-7

CAS: 68318-20-7 Cat. No.: V1334102 PubChem CID: 162229

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: COC1=C(C=C2CCN(CCC2=C1)CCC3=CC=C(C=C3)N)OC
• IUPAC Name: 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline
• InChIKey: BTCHMHMCMKZOQS-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O2/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15/h3-6,13-14H,7-12,21H2,1-2H3
• 이성체 SMILES: COC1=C(C=C2CCN(CCC2=C1)CCC3=CC=C(C=C3)N)OC
• 대체 CAS: 68318-20-7
• PubChem CID: 162229

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Phenethylamines Anisoles Aniline and substituted anilines Azepines Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Phenethylamine - Anisole - Aniline or substituted anilines - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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: 326.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 326.199 Da
• Monoisotopic Mass: 326.199 Da
• Topological Polar Surface Area: 47.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 349.000
• 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