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CAS 57777-33-0 5-(CHLOROMETHYL)ISOXAZOLE molecular structure lightbox
CAS RN: 57777-33-0

5-(CHLOROMETHYL)ISOXAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS57777-33-0
  • Purity/Analytical Methods: >99.0%
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57777-33-0 / 5-(chloromethyl)-1,2-oxazole

Standard CAS: 57777-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57777-33-0
Multi CAS
No
Molecular Formula
C4H4CLNO
Molecular Weight
117.530000
Exact Mass
116.998141
InChI
InChI=1S/C4H4ClNO/c5-3-4-1-2-6-7-4/h1-2H,3H2
InChIKey
OGCMYKGUHKUPCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
26.06
TPSA
26.03

LogP / Solubility

WLOGP
1.41
MLOGP
1.23
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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