Allyl Anthraniliate - ≥95% , CAS No.7493-63-2

CAS: 7493-63-2 Cat. No.: A353796 분자식: C₁₀H₁₁NO₂ 분자량: 177.20 EC 번호: 231-331-0

GRADE & PURITY ≥95%

Synonyms

2-Propen-1-yl 2-aminobenzoate | DTXSID3024441 | 2-Propenyl 2-aminobenzoate | SMR001370893 | CHEBI:178980 | Allyl anthranilate, United States Pharmacopeia (USP) Reference Standard | Benzoic acid,2-amino-,2-propen-1-yl ester | prop-2-en-1-yl 2-aminobenzoate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

2-Propen-1-yl 2-aminobenzoate | DTXSID3024441 | 2-Propenyl 2-aminobenzoate | SMR001370893 | CHEBI:178980 | Allyl anthranilate, United States Pharmacopeia (USP) Reference Standard | Benzoic acid,2-amino-,2-propen-1-yl ester | prop-2-en-1-yl 2-aminobenzoate

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 508816660
• 정식 스마일: C=CCOC(=O)C1=CC=CC=C1N
• IUPAC Name: prop-2-enyl 2-aminobenzoate
• InChIKey: UCANFCXAKYMFGA-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
• 이성체 SMILES: C=CCOC(=O)C1=CC=CC=C1N
• 분자량: 177.20
• Reaxy-Rn: 3247181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3247181&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: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

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작용 메커니즘

화학 및 물리적 특성

• 굴절률: n20/D 1.574 (lit.)
• 끓는점(°C): 105 °C/2 mmHg (lit.)
• 분자량: 177.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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