Collagen proline hydroxylase inhibitor-1 , CAS No.223663-32-9

CAS: 223663-32-9 Cat. No.: C1287351 Molecular Weight: 443.5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CN=C4C(=C3)C=CC5=C4NC=C(C5=O)[N+](=O)[O-]
• IUPAC Name: 8-(4-benzylpiperazine-1-carbonyl)-3-nitro-1H-1,10-phenanthrolin-4-one
• InChIKey: HPDVDDAVQSIBPH-UHFFFAOYSA-N
• INCHI: 1S/C24H21N5O4/c30-23-19-7-6-17-12-18(13-25-21(17)22(19)26-14-20(23)29(32)33)24(31)28-10-8-27(9-11-28)15-16-4-2-1-3-5-16/h1-7,12-14H,8-11,15H2,(H,26,30)
• Molecular Weight: 443.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Phenanthrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Phenanthrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrolines
• Alternative Parents: Nitroquinolines and derivatives Quinoline-3-carboxamides Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Nitroaromatic compounds Benzylamines Phenylmethylamines Aralkylamines N-alkylpiperazines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,10-phenanthroline - Nitroquinoline - Quinoline-3-carboxamide - Dihydroquinolone - Quinoline - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Pyridine - Monocyclic benzene moiety - Vinylogous amide - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene 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

Chemical and Physical Properties

• Molecular Weight: 443.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 443.159 Da
• Monoisotopic Mass: 443.159 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 797.000
• 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