2-methoxy-4-(1H-tetrazol-1-ylmethyl)phenol , CAS No.281676-62-8

CAS: 281676-62-8 Cat. No.: M668399 Molecular Weight: 206.2 PubChem CID: 690246

Synonyms

2-methoxy-4-(1H-tetrazol-1-ylmethyl)phenol | 2-methoxy-4-(1{H}-tetrazol-1-ylmethyl)phenol | 2-methoxy-4-(tetrazol-1-ylmethyl)phenol | ChemDiv2_002291 | Oprea1_813510 | MLS000090334 | HMS1375I03 | HMS2168G23 | MFCD00746988 | STK751389 | AKOS001720282 | SMR

Storage

Room temperature

Specifications

Synonyms

2-methoxy-4-(1H-tetrazol-1-ylmethyl)phenol | 2-methoxy-4-(1{H}-tetrazol-1-ylmethyl)phenol | 2-methoxy-4-(tetrazol-1-ylmethyl)phenol | ChemDiv2_002291 | Oprea1_813510 | MLS000090334 | HMS1375I03 | HMS2168G23 | MFCD00746988 | STK751389 | AKOS001720282 | SMR

Storage

Room temperature

Product Properties

• ALogP: 0.8

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CN2C=NN=N2)O
• IUPAC Name: 2-methoxy-4-(tetrazol-1-ylmethyl)phenol
• InChIKey: FXYDBFZHLXCWLS-UHFFFAOYSA-N
• INCHI: 1S/C9H10N4O2/c1-15-9-4-7(2-3-8(9)14)5-13-6-10-11-12-13/h2-4,6,14H,5H2,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)CN2C=NN=N2)O
• PubChem CID: 690246
• Molecular Weight: 206.2

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Tetrazole - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 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

Associated Targets(Human)

CYP2C9 Tchem Cytochrome P450 2C9 (1 Activities)

Discover Target: CYP2C9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 206.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 206.08 Da
• Monoisotopic Mass: 206.08 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 205.000
• 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

References

1. Junlang Qiu, Guosheng Chen, Fang Zhu, Gangfeng Ouyang.  (2016)  Sulfonated nanoparticles doped electrospun fibers with bioinspired polynorepinephrine sheath for in vivo solid-phase microextraction of pharmaceuticals in fish and vegetable.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27295966] [10.1016/j.chroma.2016.05.082]

2. Xie Xiaoyu, Liu Xia, Pan Xiaoyan, Chen Liang, Wang Sicen.  (2015)  Surface-imprinted magnetic particles for highly selective sulfonamides recognition prepared by reversible addition fragmentation chain transfer polymerization.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  408  (3): (963-970).  [PMID:26637219] [10.1007/s00216-015-9190-4]

3. Liu Huachun, Gong Bolin, Zhou Yanqiang, Sun Zhian, Wang Xiaoxiao, Zhao Shanwen.  (2020)  Preparation of high-capacity magnetic polystyrene sulfonate sodium material based on SI-ATRP method and its adsorption property research for sulfonamide antibiotics.  BMC Chemistry,  14  (1): (1-11).  [PMID:31956861] [10.1186/s13065-019-0658-8]

4. Lina Gao, Junfei Wu, Hai-Bo Liu, Qian Zhao, Jing Wang.  (2025)  Metal-mediated chitosan@mesoporous silica-based ultrasensitive fluorescent probe for the ratiometic and colorimetric detection of tetracycline antibiotics.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39924023] [10.1016/j.ijbiomac.2025.140779]