CAS RN: 3807-58-7
1-(4-METHOXYPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
- Product code: SSC-145582
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
3807-58-7 / 1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Basic Information
CAS
3807-58-7
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
InChI
InChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17)
InChIKey
JPCJXGCPGGBFCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.75
TPSA
51.46
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
5-Nitro-1,2,3-benzenetricarboxylic acid
- CAS RN: 3807-81-6
- Product Code: starshine_CAS3807-81-6
- Purity/Analytical method: >99.0%
-
N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-p-toluenesulphonamide
- CAS RN: 3808-20-6
- Product Code: starshine_CAS3808-20-6
- Purity/Analytical method: >99.0%
-
-
-
-
tenonitrozole
- CAS RN: 3810-35-3
- Product Code: starshine_CAS3810-35-3
- Purity/Analytical method: >99.0%
![CAS 3808-20-6 N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-p-toluenesulphonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/3808-20-6.gif)
