![CAS 1251014-58-0 Tert-Butyl 3-(Hydroxymethyl)-6,7-Dihydroisoxazolo[4,5-C]Pyridine-5(4H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251014-58-0.gif)
CAS RN: 1251014-58-0
Tert-Butyl 3-(Hydroxymethyl)-6,7-Dihydroisoxazolo[4,5-C]Pyridine-5(4H)-Carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251027 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251014-58-0
- Purity/Analytical Methods: >99.0%
1251014-58-0 / tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
Basic Information
CAS
1251014-58-0
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NO2)CO
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)17-11(16)14-5-4-10-8(6-14)9(7-15)13-18-10/h15H,4-7H2,1-3H3
InChIKey
QINHDPUMKNIGIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.77
TPSA
75.8
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
0.3
Consensus LogP
1.02
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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