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CAS 1446352-67-5 PK7088 molecular structure lightbox
CAS RN: 1446352-67-5

PK7088

  • Product code: SSC-055856
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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 1446352-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1446352-67-5 / 1-methyl-4-phenyl-3-pyrrol-1-ylpyrazole

Standard CAS: 1446352-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446352-67-5
Multi CAS
No
Molecular Formula
C14H13N3
Molecular Weight
223.270000
Exact Mass
223.110947
SMILES
CN1C=C(C(=N1)N2C=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C14H13N3/c1-16-11-13(12-7-3-2-4-8-12)14(15-16)17-9-5-6-10-17/h2-11H,1H3
InChIKey
VLMIUEHYKGMAHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.97
TPSA
22.75

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.04

Drug-likeness / Medicinal Chemistry

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

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