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CAS 873312-85-7 4-(CHLOROMETHYL)-3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOLE molecular structure lightbox
CAS RN: 873312-85-7

4-(CHLOROMETHYL)-3-(4-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOLE

  • Product code: SSC-197161
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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: 1g
  • 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 873312-85-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

873312-85-7 / 4-(chloromethyl)-3-(4-methoxyphenyl)-1-phenylpyrazole

Standard CAS: 873312-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
873312-85-7
Multi CAS
No
Molecular Formula
C17H15CLN2O
Molecular Weight
298.800000
Exact Mass
298.087291
InChI
InChI=1S/C17H15ClN2O/c1-21-16-9-7-13(8-10-16)17-14(11-18)12-20(19-17)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKey
DGMIAFQGZIXSRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
85.11
TPSA
27.05

LogP / Solubility

WLOGP
4.29
MLOGP
3.78
XLogP3
3.9
Consensus LogP
3.99
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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