Isobutyl anthranilate - ≥96% , CAS No.7779-77-3

CAS: 7779-77-3 Cat. No.: I341531 Formula: C₁₁H₁₅NO₂ Peso molecolare: 193.24 Numero EC: 231-938-0

QUALITÀ & PUREZZA ≥96%

Synonyms

AI3-03443 | 2-(isobutylamino)benzoate | Isobutyl 2-aminobenzoate | Isobutylanthranilate | FS-3879 | 42VU4JGT90 | CCRIS 6251 | FT-0657314 | DTXSID8025460 | AMY24780 | Q27258578 | AKOS009166070 | Isobutyl 2-aminobenzoate # | UNII-42VU4JGT90 | 2-Methylpropyl

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

AI3-03443 | 2-(isobutylamino)benzoate | Isobutyl 2-aminobenzoate | Isobutylanthranilate | FS-3879 | 42VU4JGT90 | CCRIS 6251 | FT-0657314 | DTXSID8025460 | AMY24780 | Q27258578 | AKOS009166070 | Isobutyl 2-aminobenzoate # | UNII-42VU4JGT90 | 2-Methylpropyl

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

Sorrisi canonici

CC(C)COC(=O)C1=CC=CC=C1N

IUPAC Name

2-methylpropyl 2-aminobenzoate

InChIKey

ILCLJQFCMRCPNM-UHFFFAOYSA-N

INCHI

1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

Isomeri SMILES

CC(C)COC(=O)C1=CC=CC=C1N

Peso molecolare

193.24

Reaxy-Rn

2366909

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2366909&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (non umani)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aspergillus niger (16508 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 118-120° C at 3 mmHg
• Peso molecolare: 193.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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