[email protected]
CAS 1446352-68-6 PK7242 Maleate molecular structure lightbox
CAS RN: 1446352-68-6

PK7242 Maleate

  • Product code: SSC-055857
GET A QUOTE
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
Request Bulk Quote

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 1446352-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1446352-68-6 / (Z)-but-2-enedioic acid;2-[4-(4-fluorophenyl)-3-pyrrol-1-ylpyrazol-1-yl]-N,N-dimethylethanamine

Standard CAS: 1446352-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446352-68-6
Multi CAS
No
Molecular Formula
C21H23FN4O4
Molecular Weight
414.400000
Exact Mass
414.170333
SMILES
CN(C)CCN1C=C(C(=N1)N2C=CC=C2)C3=CC=C(C=C3)F.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3
InChIKey
ZCQVHVWVDAEXBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
109.91
TPSA
100.59

LogP / Solubility

WLOGP
2.75
MLOGP
2.45
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29

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

Customers Also Viewed

Get In Touch

Contact Us