![CAS 171284-84-7 (3R,7aS)-3-tert-butyldihydropyrrolo[1,2-c]oxazole-1,5(3H,6H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171284-84-7.gif)
CAS RN: 171284-84-7
(3R,7aS)-3-tert-butyldihydropyrrolo[1,2-c]oxazole-1,5(3H,6H)-dione
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS171284-84-7
- Purity/Analytical Methods: >99.0%
171284-84-7 / (3R,7aS)-3-tert-butyl-3,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,5-dione
Basic Information
CAS
171284-84-7
Multi CAS
No
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
SMILES
CC(C)(C)[C@@H]1N2[C@@H](CCC2=O)C(=O)O1
InChI
InChI=1S/C10H15NO3/c1-10(2,3)9-11-6(8(13)14-9)4-5-7(11)12/h6,9H,4-5H2,1-3H3/t6-,9+/m0/s1
InChIKey
XKHXNEYLUYSDJF-IMTBSYHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.2
TPSA
46.61
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
1.4
Consensus LogP
1.04
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
-
-
-
-
4,4,5,5-Tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane
- CAS RN: 171364-84-4
- Product Code: SSC-075491
![CAS 171361-65-2 Ethyl 1-oxaspiro[2.5]octane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171361-65-2.gif)
