![CAS 738606-44-5 Pentadecanedioic acid, 8-isocyano-2,2,14,14-tetramethyl-8-[(4-methylphenyl)sulfonyl]-, 1,15-diethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/738606-44-5.gif)
CAS RN: 738606-44-5
Pentadecanedioic acid, 8-isocyano-2,2,14,14-tetramethyl-8-[(4-methylphenyl)sulfonyl]-, 1,15-diethyl ester
- Product code: SSC-183289
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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
738606-44-5 / diethyl 8-isocyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
Basic Information
CAS
738606-44-5
Multi CAS
No
Molecular Formula
C31H49NO6S
Molecular Weight
563.800000
Exact Mass
563.328059
InChI
InChI=1S/C31H49NO6S/c1-9-37-27(33)29(4,5)21-13-11-15-23-31(32-8,39(35,36)26-19-17-25(3)18-20-26)24-16-12-14-22-30(6,7)28(34)38-10-2/h17-20H,9-16,21-24H2,1-7H3
InChIKey
UZZLDIFAUXUEAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
18
H-bond acceptors
6
Molar refractivity
154.7
TPSA
91.1
LogP / Solubility
WLOGP
7.46
MLOGP
6.61
XLogP3
7.7
Consensus LogP
7.26
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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