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CAS 1323199-65-0 (E)-4-(4-Methylpiperazin-1-yl)but-2-enoic acid molecular structure lightbox
CAS RN: 1323199-65-0

(E)-4-(4-Methylpiperazin-1-yl)but-2-enoic acid

  • Product code: SSC-039267
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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 1323199-65-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1323199-65-0 / (E)-4-(4-methylpiperazin-1-yl)but-2-enoic acid

Standard CAS: 1323199-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1323199-65-0
Multi CAS
No
Molecular Formula
C9H16N2O2
Molecular Weight
184.240000
Exact Mass
184.121178
SMILES
CN1CCN(CC1)C/C=C/C(=O)O
InChI
InChI=1S/C9H16N2O2/c1-10-5-7-11(8-6-10)4-2-3-9(12)13/h2-3H,4-8H2,1H3,(H,12,13)/b3-2+
InChIKey
NCLGAECLOUYEEU-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.71
TPSA
43.78

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.11
XLogP3
-2.4
Consensus LogP
-0.88
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
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)
-3.93

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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