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CAS 1622008-73-4 4,4′-(2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis[N,N-bis(4-methoxyphenyl)aniline] molecular structure lightbox
CAS RN: 1622008-73-4

4,4′-(2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis[N,N-bis(4-methoxyphenyl)aniline]

  • Product code: SSC-069757
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1622008-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1622008-73-4 / 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline

Standard CAS: 1622008-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1622008-73-4
Multi CAS
No
Molecular Formula
C46H40N2O6S
Molecular Weight
748.900000
Exact Mass
748.260708
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=C4C(=C(S3)C5=CC=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OCCO4)C8=CC=C(C=C8)OC
InChI
InChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3
InChIKey
JOJPNOVYPGLCMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
41
Fraction Csp3
0.13
Rotatable bonds
12
H-bond acceptors
9
Molar refractivity
221.75
TPSA
61.86

LogP / Solubility

WLOGP
11.83
MLOGP
10.47
XLogP3
11
Consensus LogP
11.1
Log S (ESOL)
-11.69
Class (ESOL)
Insoluble
Log S (Ali)
-14.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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