![CAS 1374677-45-8 9-Chloro-7,7-dimethyl-7H-benzo[b]fluoreno[3,4-d]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1374677-45-8.gif)
CAS RN: 1374677-45-8
9-Chloro-7,7-dimethyl-7H-benzo[b]fluoreno[3,4-d]thiophene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260506 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1374677-45-8
- Purity/Analytical Methods: >99.0%
1374677-45-8 / 9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole
Basic Information
CAS
1374677-45-8
Multi CAS
No
Molecular Formula
C21H15ClS
Molecular Weight
334.900000
Exact Mass
334.058299
SMILES
CC1(C2=C(C3=C1C=C(C=C3)Cl)C4=C(C=C2)C5=CC=CC=C5S4)C
InChI
InChI=1S/C21H15ClS/c1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-11H,1-2H3
InChIKey
GZQGXRTXLXYNBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
19
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
101.91
TPSA
28.2000
LogP / Solubility
WLOGP
7.01
MLOGP
6.19
XLogP3
7.4
Consensus LogP
6.87
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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