4-Nitrobenzoic Acid-d4 - ≥98%(CP),≥98 atom% D , CAS No.171777-66-5

CAS: 171777-66-5 Cat. No.: N358735 분자식: C₇HD₄NO₄ 분자량: 171.14

GRADE & PURITY ≥98%(CP),≥98 atom% D

Synonyms

2,3,5,6-tetradeuterio-4-nitrobenzoic acid | p-Nitrobenzoic Acid-d4 | NSC 7707-d4 | Nitrodracylic Acid-d4 | p-Carboxynitrobenzene-d4 | p-Nitrobenzenecarboxylic Acid-d4 | p-Nitrobenzoic Acid-d4 | 4-Nitrobenzoic-d4 Acid | 2,3,5,6-四氘代-4-硝基苯甲酸 | 对硝基苯甲酸-d4

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

4-Nitrobenzoic acid-d4 is the deuterium labeled 1-(5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine fumarate (Vonoprazan Impurity）.

Specifications

동의어

2,3,5,6-tetradeuterio-4-nitrobenzoic acid | p-Nitrobenzoic Acid-d4 | NSC 7707-d4 | Nitrodracylic Acid-d4 | p-Carboxynitrobenzene-d4 | p-Nitrobenzenecarboxylic Acid-d4 | p-Nitrobenzoic Acid-d4 | 4-Nitrobenzoic-d4 Acid | 2,3,5,6-四氘代-4-硝基苯甲酸 | 对硝基苯甲酸-d4

사양 및 순도

≥98%(CP),≥98 atom% D

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(CP),≥98 atom% D

이름과 식별자

Pubchem Sid

528760888

정식 스마일

C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

IUPAC Name

2,3,5,6-tetradeuterio-4-nitrobenzoic acid

InChIKey

OTLNPYWUJOZPPA-RHQRLBAQSA-N

INCHI

1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/i1D,2D,3D,4D

이성체 SMILES

[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])[N+](=O)[O-])[2H]

대체 CAS

62-23-7（unlabelled）

분자량

171.14

Reaxy-Rn

973593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973593&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 171.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 171.047 Da
• Monoisotopic Mass: 171.047 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 4
• 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