CAS RN: 872319-76-1
1-BUTYL-2-(2-METHOXYPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID
- Product code: SSC-196966
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 | Shenzhen | Inquiry |
872319-76-1 / 1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
Basic Information
CAS
872319-76-1
Multi CAS
No
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
InChI
InChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-13(17(20)21)16(18)12-7-5-6-8-14(12)22-2/h5-8,13,16H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKey
FZWVAHBTTMGQTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.72
TPSA
66.84
LogP / Solubility
WLOGP
2.86
MLOGP
2.53
XLogP3
2.1
Consensus LogP
2.5
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Customers Also Viewed
-
![CAS 872319-77-2 [2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID
- CAS RN: 872319-77-2
- Product Code: SSC-196967
-
3-aMino-N-(4-((4-ethylpiperazin-1-yl)Methyl)-3-(trifluoroMethyl)phenyl)-4-MethylbenzaMide
- CAS RN: 872332-67-7
- Product Code: SSC-196972
-
AMINO-PEG12-T-BUTYL ESTER
- CAS RN: 872340-65-3
- Product Code: starshine_CAS872340-65-3
- Purity/Analytical method: >99.0%
-
-
-
6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester
- CAS RN: 872355-54-9
- Product Code: SSC-196977
![CAS 872319-77-2 [2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0279961.gif)
![CAS 872341-95-2 4′-borono-[1,1′-biphenyl]-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872341-95-2.gif)
![CAS 872355-54-9 6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872355-54-9.gif)