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CAS 180597-83-5 4-(BROMOMETHYL)-5-METHYL-3-PHENYLISOXAZOLE molecular structure lightbox
CAS RN: 180597-83-5

4-(BROMOMETHYL)-5-METHYL-3-PHENYLISOXAZOLE

  • Product code: SSC-081577
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180597-83-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

180597-83-5 / 4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole

Standard CAS: 180597-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180597-83-5
Multi CAS
No
Molecular Formula
C11H10BrNO
Molecular Weight
252.110000
Exact Mass
250.994580
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)CBr
InChI
InChI=1S/C11H10BrNO/c1-8-10(7-12)11(13-14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
UICMWXWMCOJBIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.31
TPSA
26.03

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3
Consensus LogP
3.22
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-1.74

Drug-likeness / Medicinal Chemistry

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

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