CAS RN: 864076-03-9
4-(4-(Tert-Butoxycarbonylamino)Phenyl)-1-Methyl-1H-Pyrrole-2-Carboxylic Acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS864076-03-9
- Purity/Analytical Methods: >99.0%
864076-03-9 / 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylic acid
Basic Information
CAS
864076-03-9
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-13-7-5-11(6-8-13)12-9-14(15(20)21)19(4)10-12/h5-10H,1-4H3,(H,18,22)(H,20,21)
InChIKey
GIFDVQUOPKITFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.67
TPSA
80.56
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
2.7
Consensus LogP
3.25
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 864082-47-3 N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydro-3-pyridinecarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864082-47-3.gif)
