![CAS 1251003-08-3 6-Boc-3a,4,5,6,7,7a-hexahydroisoxazolo-[5,4-c]pyridine-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251003-08-3.gif)
CAS RN: 1251003-08-3
6-Boc-3a,4,5,6,7,7a-hexahydroisoxazolo-[5,4-c]pyridine-3-carboxylic 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.20250907 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251003-08-3
- Purity/Analytical Methods: >99.0%
1251003-08-3 / (3aR,7aS)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid
Basic Information
CAS
1251003-08-3
Multi CAS
No
Molecular Formula
C12H18N2O5
Molecular Weight
270.280000
Exact Mass
270.121572
SMILES
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)ON=C2C(=O)O
InChI
InChI=1S/C12H18N2O5/c1-12(2,3)18-11(17)14-5-4-7-8(6-14)19-13-9(7)10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+/m0/s1
InChIKey
ZQXOLUFBNCMDKL-JGVFFNPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.86
TPSA
88.43
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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