![CAS 23464-96-2 3-[5-(4-BROMOPHENYL)-1,3-OXAZOL-2-YL]PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23464-96-2.gif)
CAS RN: 23464-96-2
3-[5-(4-BROMOPHENYL)-1,3-OXAZOL-2-YL]PROPANOIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS23464-96-2
- Purity/Analytical Methods: >99.0%
23464-96-2 / 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoic acid
Basic Information
CAS
23464-96-2
Multi CAS
No
Molecular Formula
C12H10BrNO3
Molecular Weight
296.120000
Exact Mass
294.984410
SMILES
C1=CC(=CC=C1C2=CN=C(O2)CCC(=O)O)Br
InChI
InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)10-7-14-11(17-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
JLFDJAGKPSZXGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.6
TPSA
63.33
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly 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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-(5-PHENYL-2-OXAZOLYL)BENZOIC ACID
- CAS RN: 23464-97-3
- Product Code: starshine_CAS23464-97-3
- Purity/Analytical method: >99.0%
-
3-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)PROPANOIC ACID
- CAS RN: 23464-98-4
- Product Code: SSC-113311
-
-
-
-
6-CHLOROPIPERONYL CHLORIDE
- CAS RN: 23468-31-7
- Product Code: starshine_CAS23468-31-7
- Purity/Analytical method: >99.0%
