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CAS 221043-86-3 BUT-3-EN-2-AMINE HCL molecular structure lightbox
CAS RN: 221043-86-3

BUT-3-EN-2-AMINE HCL

  • Product code: SSC-106339
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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 221043-86-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

221043-86-3 / but-3-en-2-amine;hydrochloride

Standard CAS: 221043-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221043-86-3
Multi CAS
No
Molecular Formula
C4H10ClN
Molecular Weight
107.580000
Exact Mass
107.050177
SMILES
CC(C=C)N.Cl
InChI
InChI=1S/C4H9N.ClH/c1-3-4(2)5;/h3-4H,1,5H2,2H3;1H
InChIKey
HRJVNHUMBUVTND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.09
TPSA
26.02

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.94
Consensus LogP
0.9
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-2.71

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
2

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