Oxamniquine , CAS No.21738-42-1

CAS: 21738-42-1 Cat. No.: O1368378 분자식: C₁₄H₂₁N₃O₃ 분자량: 279.33 EC 번호: 244-556-4 PubChem CID: 4612

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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제품 특성

ALogP

2.2

이름과 식별자

정식 스마일

CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO

IUPAC Name

[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol

InChIKey

XCGYUJZMCCFSRP-UHFFFAOYSA-N

INCHI

1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3

이성체 SMILES

CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO

PubChem CID

4612

분자량

279.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Quinolines and derivatives
      • Subclass Nitroquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: Hydroquinolines Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Tetrahydroquinoline - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Aromatic alcohol - Organic zwitterion - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• External Descriptors: C-nitro compound - quinolines - secondary amino compound - aromatic primary alcohol

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: 279.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 279.158 Da
• Monoisotopic Mass: 279.158 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 332.000
• 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