o-Vanillin - Moligand™,≥99% , CAS No.148-53-8

CAS: 148-53-8 Cat. No.: V109636 Formula: CH₃OC₆H₃-2-(OH)CHO Molecular Weight: 152.15 Beilstein Registry Number: 471913 EC Number: 205-715-3 PubChem CID: 8991

GRADE & PURITY Moligand™, ≥99%

Synonyms

Ortho vanillin | P20004 | BBL009824 | BRN 0471913 | O-VANILLIN | AKOS000119724 | Orthovanilline | STK397284 | 2-Vanillin | F2190-0634 | SCHEMBL16004 | 2-hydroxy-3-(methyloxy)benzaldehyde | WLN: VHR BQ CO1 | 6-Formylguaiacol | A808779 | Q-201522 | Benzalde

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

o-Vanillin (2-Vanillin) is a nature product, could be extracted from Vanilla planifolia, Pinus koraiensis fruit. o-Vanillin is a potent antifungal agent. o-Vanillin inhibits the growth of mycelia by disrupting the integrity of cell walls and cell membranes. o-Vanillin inhibits Doxorubicin- and 4-hydroperoxycyclophosphamide-induced NF-κB activation

Specifications

Synonyms

Ortho vanillin | P20004 | BBL009824 | BRN 0471913 | O-VANILLIN | AKOS000119724 | Orthovanilline | STK397284 | 2-Vanillin | F2190-0634 | SCHEMBL16004 | 2-hydroxy-3-(methyloxy)benzaldehyde | WLN: VHR BQ CO1 | 6-Formylguaiacol | A808779 | Q-201522 | Benzalde

Specifications & Purity

Moligand™,≥99%

Storage

Room temperature,Argon charged

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180919
• Canonical Smiles: COC1=CC=CC(=C1O)C=O
• IUPAC Name: 2-hydroxy-3-methoxybenzaldehyde
• InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
• Isomeric SMILES: COC1=CC=CC(=C1O)C=O
• WGK Germany: 3
• RTECS: CU6530000
• PubChem CID: 8991
• Molecular Weight: 152.15
• Beilstein: 471913
• Reaxy-Rn: 471913

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Ether - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: phenols - monomethoxybenzene - benzaldehydes

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

Associated Targets(Human)

ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)

Discover Target: ERN1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in methanol is almost transparent. Soluble in alcohol, methanol and dioxane (1g in 10 mL). Insoluble in water
• Sensitivity: Air Sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 265-266°C
• Melt Point(°C): 43.0-45.0℃
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• 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