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CAS 25629-50-9 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride molecular structure lightbox
CAS RN: 25629-50-9

3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

  • Product code: SSC-121773
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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: 10g
  • 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 25629-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

25629-50-9 / 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

Standard CAS: 25629-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25629-50-9
Multi CAS
No
Molecular Formula
C11H7Cl2NO2
Molecular Weight
256.080000
Exact Mass
254.985384
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)Cl
InChI
InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
InChIKey
BPDBLWKFVXHGFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.87
TPSA
43.1

LogP / Solubility

WLOGP
3.68
MLOGP
3.25
XLogP3
3.6
Consensus LogP
3.51
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-1.67

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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