DM-nitrophen - ≥98% , CAS No.117367-86-9

CAS: 117367-86-9 Cat. No.: D1029472 Molecular Weight: 473.400

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)[N+](=O)[O-])OC
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
• InChIKey: FKXGYESXGMKAKC-UHFFFAOYSA-N
• INCHI: 1S/C18H23N3O12/c1-32-13-3-10(11(21(30)31)4-14(13)33-2)12(20(8-17(26)27)9-18(28)29)5-19(6-15(22)23)7-16(24)25/h3-4,12H,5-9H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
• Molecular Weight: 473.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Nitrophenyl ethers Alpha amino acids Dimethoxybenzenes Methoxyanilines Anisoles Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Aralkylamines Trialkylamines Amino acids Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Nitrophenyl ether - Dimethoxybenzene - O-dimethoxybenzene - Alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Methoxyaniline - Anisole - Methoxybenzene - Nitroaromatic compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Amino acid - Amino acid or derivatives - Organic 1,3-dipolar compound - Carboxylic acid - Ether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 473.400 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 473.128 Da
• Monoisotopic Mass: 473.128 Da
• Topological Polar Surface Area: 220.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 695.000
• 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