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 | Shanghai | Inquiry |
179162-64-2 / methyl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
Basic Information
CAS
179162-64-2
Multi CAS
No
Molecular Formula
C22H23NO4
Molecular Weight
365.400000
Exact Mass
365.162708
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C22H23NO4/c1-3-4-5-14-26-19-12-10-17(11-13-19)21-15-20(23-27-21)16-6-8-18(9-7-16)22(24)25-2/h6-13,15H,3-5,14H2,1-2H3
InChIKey
JLCLOAYOQLRDSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
103.73
TPSA
61.56
LogP / Solubility
WLOGP
5.36
MLOGP
4.74
XLogP3
5.3
Consensus LogP
5.13
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
tert-butyl 2-(bis(2-aminoethyl)amino)ethylcarbamate
- CAS RN: 179167-09-0
- Product Code: SSC-079831
-
(Z)-4-acetoxy-3-(4-(Methylsulfonyl) phenyl)-2-phenylbut-2-enoic acid
- CAS RN: 179174-79-9
- Product Code: starshine_CAS179174-79-9
- Purity/Analytical method: >99.0%
-
4-Methyl-7-nitroindoline
- CAS RN: 179176-31-9
- Product Code: starshine_CAS179176-31-9
- Purity/Analytical method: >99.0%
-
4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile
- CAS RN: 179184-61-3
- Product Code: SSC-079833
-
2-amino-2-(2,3-dihydro-1H-inden-1-yl)acetic acid
- CAS RN: 179185-78-5
- Product Code: starshine_CAS179185-78-5
- Purity/Analytical method: >99.0%
-
3-(1-benzylpiperidin-4-yl)-1H-indole
- CAS RN: 179234-89-0
- Product Code: starshine_CAS179234-89-0
- Purity/Analytical method: >99.0%
