CAS RN: 1082739-92-1
TC-S 7005
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250814 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1082739-92-1
- Purity/Analytical Methods: >99.0%
1082739-92-1 / 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
TC-S 7005 | 3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine | 3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine
Basic Information
CAS
1082739-92-1
Multi CAS
Yes
Molecular Formula
C21H17N3O3
Molecular Weight
359.400000
Exact Mass
359.126991
SMILES
C[C@@H](C1=CC=CC=C1)NC2=NC=C3C(=C2)C(=NO3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H17N3O3/c1-13(14-5-3-2-4-6-14)23-20-10-16-19(11-22-20)27-24-21(16)15-7-8-17-18(9-15)26-12-25-17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKey
DAAGOCSHXCDWDY-ZDUSSCGKSA-N
Synonyms
TC-S 7005
3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine
3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine
2-amino-isoxazolopyridine, 9
CHEMBL522618
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
101.84
TPSA
69.41
LogP / Solubility
WLOGP
4.79
MLOGP
4.24
XLogP3
4.3
Consensus LogP
4.44
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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