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CAS 1472802-56-4 (E)-4-(4-Methylpiperazin-1-yl)but-2-enoic acid hydrochloride molecular structure lightbox
CAS RN: 1472802-56-4

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1472802-56-4
  • Purity/Analytical Methods: >99.0%
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1472802-56-4 / (E)-4-(4-methylpiperazin-1-yl)but-2-enoic acid;hydrochloride

Standard CAS: 1472802-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1472802-56-4
Multi CAS
No
Molecular Formula
C9H17ClN2O2
Molecular Weight
220.690000
Exact Mass
220.097856
SMILES
CN1CCN(CC1)C/C=C/C(=O)O.Cl
InChI
InChI=1S/C9H16N2O2.ClH/c1-10-5-7-11(8-6-10)4-2-3-9(12)13;/h2-3H,4-8H2,1H3,(H,12,13);1H/b3-2+;
InChIKey
BBIQRJIBVXQRPR-SQQVDAMQSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.96
TPSA
43.78

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.86

Drug-likeness / Medicinal Chemistry

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

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