2,2',6,6'-Tetra-tert-butyl-4,4'-dihydroxybiphenyl - ≥98% , CAS No.128-38-1

CAS: 128-38-1 Cat. No.: T161693 Molecular Weight: 410.64 EC Number: 204-883-5 PubChem CID: 67185

GRADE & PURITY ≥98%

Synonyms

4,4'-Bis(2,6-di-tert-butylphenol) | 4,4-Bis(2,6-di-tert-butylphenol) | 4,4'-DIHYDROXY-3,5,3',5'-TETRA-TERT-BUTYLBIPHENYL | NSC 14479 | [1,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- | 3,3',5,5'-TETRA-TERT-BUTYL(1,1'-BIPHENYL)-4,4'-DIOL | 2,2',6,6'-tet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 4'-Bis(2, 6-di-tert-butylphenol) | 4, 4-Bis(2, 6-di-tert-butylphenol) | 4, 4'-DIHYDROXY-3, 5, 3', 5'-TETRA-TERT-BUTYLBIPHENYL | NSC 14479 | [1, 4'-diol, 3, 3', 5, 5'-tetrakis(1, 1-dimethylethyl)- | 3, 3', 5, 5'-TETRA-TERT-BUTYL(1, 1'-BIPHENYL)-4, 4'-DIOL | 2, 2', 6, 6'-tet

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183907
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183907
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)phenol
• InChIKey: GSOYMOAPJZYXTB-UHFFFAOYSA-N
• INCHI: 1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• PubChem CID: 67185
• Molecular Weight: 410.64
• Reaxy-Rn: 2064401

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenols
• Alternative Parents: Biphenyls and derivatives Phenylpropanes Phenols Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenol - Biphenyl - Phenylpropane - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
• 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)

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 186 °C
• Molecular Weight: 410.600 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 410.318 Da
• Monoisotopic Mass: 410.318 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 465.000
• 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