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CAS 959088-72-3 4-(4-Bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-3-methoxy-benzaldehyde molecular structure lightbox
CAS RN: 959088-72-3

4-(4-Bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-3-methoxy-benzaldehyde

  • Product code: SSC-211587
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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 959088-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

959088-72-3 / 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methoxybenzaldehyde

Standard CAS: 959088-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
959088-72-3
Multi CAS
No
Molecular Formula
BC14H15O2Rn2
Molecular Weight
323.180000
Exact Mass
322.031690
InChI
InChI=1S/C14H15BrN2O2/c1-9-14(15)10(2)17(16-9)7-12-5-4-11(8-18)6-13(12)19-3/h4-6,8H,7H2,1-3H3
InChIKey
KJOWZCODHHRRJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
76.88
TPSA
44.12

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

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

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