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

CAS: 117367-86-9 Cat. No.: D1029472 分子式: C₁₈H₂₃N₃O₁₂ 分子量: 473.400

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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)
• 分子量: 473.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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