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CAS 21419-24-9 3-Aminobutan-2-one hydrochloride molecular structure lightbox
CAS RN: 21419-24-9

3-Aminobutan-2-one hydrochloride

  • Product code: SSC-102664
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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 21419-24-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21419-24-9 / 3-aminobutan-2-one;hydrochloride

Standard CAS: 21419-24-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21419-24-9
Multi CAS
No
Molecular Formula
C4H10ClNO
Molecular Weight
123.580000
Exact Mass
123.045092
SMILES
CC(C(=O)C)N.Cl
InChI
InChI=1S/C4H9NO.ClH/c1-3(5)4(2)6;/h3H,5H2,1-2H3;1H
InChIKey
PJUJCERLTHVZRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.58
TPSA
43.09

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
XLogP3
0.34
Consensus LogP
0.32
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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