Lavendustin C - Moligand™,≥98% , CAS No.125697-93-0

CAS: 125697-93-0 Cat. No.: L769919 분자식: C₁₄H₁₃NO₅ 분자량: 275.26 Beilstein Registry Number: 6657779 EC 번호: 635-029-3 PubChem CID: 3896

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
• IUPAC Name: 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
• InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
• 이성체 SMILES: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
• PubChem CID: 3896
• 분자량: 275.26
• Beilstein: 6657779

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Aminobenzoic acids Salicylic acids Benzoic acids p-Aminophenols Aniline and substituted anilines Benzoyl derivatives Benzylamines Hydroquinones Phenylalkylamines 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Vinylogous acids Amino acids Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - P-aminophenol - Aminophenol - Benzoyl - Benzylamine - Hydroquinone - Aniline or substituted anilines - Phenylalkylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Secondary aliphatic/aromatic amine - Vinylogous acid - Amino acid - Amino acid or derivatives - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 275.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 275.079 Da
• Monoisotopic Mass: 275.079 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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