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CAS 408533-41-5 2-Propenoic acid, 3-(2-pyrimidinyl)- (9CI) molecular structure lightbox
CAS RN: 408533-41-5

2-Propenoic acid, 3-(2-pyrimidinyl)- (9CI)

  • Product code: SSC-149242
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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 408533-41-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

408533-41-5 / (E)-3-pyrimidin-2-ylprop-2-enoic acid

Standard CAS: 408533-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
408533-41-5
Multi CAS
Yes
Molecular Formula
C7H6N2O2
Molecular Weight
150.130000
Exact Mass
150.042927
InChI
InChI=1S/C7H6N2O2/c10-7(11)3-2-6-8-4-1-5-9-6/h1-5H,(H,10,11)/b3-2+
InChIKey
UHLPYNNSGRACAE-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.7
TPSA
63.08

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.2
Consensus LogP
0.42
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

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

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