-acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12555259.gif)
CAS RN: 1217756-92-7
(2S)-[(1-Benzofuran-2-ylcarbonyl)amino](phenyl)-acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1217756-92-7
- Purity/Analytical Methods: >99.0%
1217756-92-7 / (2S)-2-(1-benzofuran-2-carbonylamino)-2-phenylacetic acid
Basic Information
CAS
1217756-92-7
Multi CAS
No
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
SMILES
C1=CC=C(C=C1)[C@@H](C(=O)O)NC(=O)C2=CC3=CC=CC=C3O2
InChI
InChI=1S/C17H13NO4/c19-16(14-10-12-8-4-5-9-13(12)22-14)18-15(17(20)21)11-6-2-1-3-7-11/h1-10,15H,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKey
OWMIDVTYGQRXQI-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.5
TPSA
79.54
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 1217756-94-9 N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluoro-benzamide hydrochloride molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluoro-benzamide hydrochloride
- CAS RN: 1217756-94-9
- Product Code: starshine_CAS1217756-94-9
- Purity/Analytical method: >99.0%
-
(2R)-2-(2-BROMOPHENYL)PYRROLIDINE
- CAS RN: 1217757-46-4
- Product Code: starshine_CAS1217757-46-4
- Purity/Analytical method: >99.0%
-
(R)-(+)-5′-HYDROXYPHENYL CARVEDILOL
- CAS RN: 1217757-71-5
- Product Code: starshine_CAS1217757-71-5
- Purity/Analytical method: >99.0%
-
-
(S)-4-N-CBZ-2-ETHYLPIPERAZINE-HCl
- CAS RN: 1217764-12-9
- Product Code: starshine_CAS1217764-12-9
- Purity/Analytical method: >99.0%
-
(9H-Fluoren-9-yl)MethOxy]Carbonyl D-2-Fluoro-4-chlorophe
- CAS RN: 1217768-67-6
- Product Code: SSC-024517
![CAS 1217756-94-9 N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluoro-benzamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217756-94-9.gif)
![CAS 1217768-67-6 (9H-Fluoren-9-yl)MethOxy]Carbonyl D-2-Fluoro-4-chlorophe molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217768-67-6.gif)