CAS RN: 23866-15-1
2 3-DIHYDRO-3-OXO-4H-1 4-BENZOXAZINE-4-&
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS23866-15-1
- Purity/Analytical Methods: >99.0%
23866-15-1 / 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
Basic Information
CAS
23866-15-1
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
C1C(=O)N(C2=CC=CC=C2O1)CCC(=O)O
InChI
InChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
BHULHAHXIGPYKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.54
TPSA
66.84
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.6
Consensus LogP
0.76
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
ETHYL 7-HYDROXY-4-OXO-4H-CHROMENE-2-CARBOXYLATE
- CAS RN: 23866-72-0
- Product Code: SSC-116529
-
-
3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate
- CAS RN: 2386-87-0
- Product Code: SSC-116463
-
-
