2,2'-Bis-(1-adaMantyl)-4,4'-diMethoxybiphenyl structure

3D Mol Similar

2,2'-Bis-(1-adaMantyl)-4,4'-diMethoxybiphenyl

: Iupac Name：1-[5-[3-(1-adamantyl)-4-methoxyphenyl]-2-methoxyphenyl]adamantane; CAS No.: 932033-57-3; Molecular Weight：483; Modify Date.: 2022-11-22 17:22; Introduction: Adapalene (A225000) impurity. 2,2'-Bis-(1-adaMantyl)-4,4'-diMethoxybiphenylSupplier View more+

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1. Names and Identifiers

: 1.1 Name; 2,2'-Bis-(1-adaMantyl)-4,4'-diMethoxybiphenyl; 1.2 Synonyms; 1,1'-(4,4'-DiMethoxy[1,1'-biphenyl]-3,3'-diyl)bistricyclo[3.3.1.13,7]decane 3,3'-diadamantyl-4,4'-dimethoxybiphenyl 4,4'-Dimethoxy-3,3'-di(adamant-1-yl)biphenyl Adapalene EP Impurity D Adapalene Impurity 3 Adapalene Related CoMpound D Adapalene Related Compound D (25 mg) (4,4'-dimethoxy-3,3'-di(adamant-1-yl)biphenyl) ADAP-IMC UNII-LV4PI5YV3S; View all

1.3 CAS No.: 932033-57-3

1.4 CID: 24880244

1.5 Molecular Formula: C34H42O2 (isomer)

1.6 Inchi: InChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3

1.7 InChIkey: SDMSVURKQNRAEU-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=C(C=C1)C2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7

1.9 Isomers Smiles: COC1=C(C=C(C=C1)C2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7

2. Properties

2.1 Density: 1.147±0.06 g/cm3(Predicted)

2.1 PSA: 18.46000

2.1 logP: 8.30640

2.1 Chemical Properties: Off-White Solid

3. Use and Manufacturing

3.1 Usage: Adapalene (A225000) impurity. 2,2'-Bis-(1-adaMantyl)-4,4'-diMethoxybiphenylSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/38

4.1 Safety Statements: 26

4.1 Hazard Declaration: H315

4.1 Caution Statement: P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

932033-57-3Total: 2 Synthesis Route

104224-63-7 160 Suppliers

932033-57-3 5 Suppliers

Literatures:
Puig Serrano, Jordi Patent: US2009/131713 A1, 2009 ; Location in patent: Page/Page column 6 ;
Yield: ~41%

33626-98-1 152 Suppliers

104224-63-7 160 Suppliers

932033-57-3 5 Suppliers

106685-41-0 101 Suppliers

Literatures:
Puig Serrano, Jordi Patent: US2009/131713 A1, 2009 ; Location in patent: Page/Page column 3; 5 ;
Yield: ~91%

7. Precursor and Product

precursor:

33626-98-1

104224-63-7

8. Computational chemical data

Molecular Weight: 483g/mol
Molecular Formula: C₃₄H₄₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 10.3
Exact Mass: 482.318480578
Monoisotopic Mass: 482.318480578
Complexity: 681
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 18.5
Heavy Atom Count: 36
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABQAAAGgAAAAAADwSAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwPAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

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Adapalene Related Compound D