Mepifiline , CAS No.57383-74-1

CAS: 57383-74-1 Cat. No.: M1222781 분자식: C₂₆H₃₃N₇O₅ 분자량: 523.6 EC 번호: 260-716-6

Storage

Room temperature

Shipped In

Normal

사양

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2

IUPAC Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

InChIKey

TXBZJCTVHPHWPH-UHFFFAOYSA-N

INCHI

1S/C17H23N3O.C9H10N4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4-11H,12-14H2,1-3H3;4H,3H2,1-2H3,(H,14,15)

분자량

523.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 2-benzylaminopyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine 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: 523.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 523.254 Da
• Monoisotopic Mass: 523.254 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 662.000
• 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: 2

XLogP3