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CAS 213125-87-2 2-Butenoic acid, 4-amino-, methyl ester, hydrochloride (1:1), (2E)- molecular structure lightbox
CAS RN: 213125-87-2

2-Butenoic acid, 4-amino-, methyl ester, hydrochloride (1:1), (2E)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 25mg / 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-101767
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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: ＞97%
  • 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 213125-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

213125-87-2 / methyl (E)-4-aminobut-2-enoate;hydrochloride

Standard CAS: 213125-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213125-87-2
Multi CAS
No
Molecular Formula
C5H10ClNO2
Molecular Weight
151.590000
Exact Mass
151.040006
SMILES
COC(=O)/C=C/CN.Cl
InChI
InChI=1S/C5H9NO2.ClH/c1-8-5(7)3-2-4-6;/h2-3H,4,6H2,1H3;1H/b3-2+;
InChIKey
ZODXXLMRLJVQOP-SQQVDAMQSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.46
TPSA
52.32

LogP / Solubility

WLOGP
0.1
MLOGP
0.08
XLogP3
0.1
Consensus LogP
0.09
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very 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)
-3.58

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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