![CAS 215307-86-1 4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]-benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/215307-86-1.gif)
CAS RN: 215307-86-1
4-[[(2,3-Dihydro-1,1,3,3-tetramethyl-2-oxo-1H-inden-5-yl)carbonyl]amino]-benzoic acid
Product Availability
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6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260520 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS215307-86-1
- Purity/Analytical Methods: >99.0%
215307-86-1 / 4-[(1,1,3,3-tetramethyl-2-oxoindene-5-carbonyl)amino]benzoic acid
Basic Information
CAS
215307-86-1
Multi CAS
No
Molecular Formula
C21H21NO4
Molecular Weight
351.400000
Exact Mass
351.147058
SMILES
CC1(C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(C1=O)(C)C)C
InChI
InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)
InChIKey
KFBPBWUZXBYJDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
98.86
TPSA
83.47
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.54
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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
Yes
Log Kp (skin permeation)
-2.18
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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