![CAS 260555-42-8 1-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8384641.gif)
CAS RN: 260555-42-8
1-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: starshine_CAS260555-42-8
- Purity/Analytical Methods: >99.0%
260555-42-8 / 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
260555-42-8
Multi CAS
No
Molecular Formula
C13H13NO5
Molecular Weight
263.250000
Exact Mass
263.079373
SMILES
C1COC2=C(O1)C=CC(=C2)N3CC(CC3=O)C(=O)O
InChI
InChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKey
WYAZIQJWTHGDFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.53
TPSA
76.07
LogP / Solubility
WLOGP
0.9
MLOGP
0.8
XLogP3
0.2
Consensus LogP
0.63
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
-
(4-CHLORO-2-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
- CAS RN: 260559-52-2
- Product Code: SSC-122901
-
-
5-(aMinoMethyl)pyridin-2-aMine dihydrochloride
- CAS RN: 260794-33-0
- Product Code: SSC-122934
-
CYCLOHEXYLMETHYL–D-MALTOSIDE 500M
- CAS RN: 260804-64-6
- Product Code: starshine_CAS260804-64-6
- Purity/Analytical method: >99.0%
-
