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CAS RN: 1253654-79-3
4,6-Dichloro-3-methyl-isoxazolo[5,4-d]pyrimidine
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.20250203 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1253654-79-3
- Purity/Analytical Methods: >99.0%
1253654-79-3 / 4,6-dichloro-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
Basic Information
CAS
1253654-79-3
Multi CAS
No
Molecular Formula
C6H3Cl2N3O
Molecular Weight
204.010000
Exact Mass
202.965317
SMILES
CC1=NOC2=C1C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C6H3Cl2N3O/c1-2-3-4(7)9-6(8)10-5(3)12-11-2/h1H3
InChIKey
NPESVPRQWIQXCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
Molar refractivity
44.36
TPSA
51.81
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.27
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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
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