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CAS 1115-59-9 L-Alanine Ethyl Ester Hydrochloride molecular structure lightbox
CAS RN: 1115-59-9

L-Alanine Ethyl Ester Hydrochloride

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6 package records6 with current stock3 grade groups
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Batchno.20260419 100g In stock Inquiry
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Batchno.20250628 5g In stock Inquiry
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Batchno.20250725 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei Inquiry
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Batchno.20250507 5g In stock Shandong Inquiry
  • Product code: ICTA2494
  • Purity/Analytical Methods: >98.0%(N)
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1115-59-9 / ethyl 2-aminopropanoate;hydrochloride

Ethyl alaninate hydrochloride | Ethyl alaninate HCl | Ethyl DL-alaninate hydrochloride

Standard CAS: 1115-59-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115-59-9
Multi CAS
Yes
Molecular Formula
C5H12ClNO2
Molecular Weight
153.610000
Exact Mass
153.055656
SMILES
CCOC(=O)C(C)N.Cl
InChI
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H
InChIKey
JCXLZWMDXJFOOI-UHFFFAOYSA-N
Synonyms
Ethyl alaninate hydrochloride Ethyl alaninate HCl Ethyl DL-alaninate hydrochloride Alanine, ethyl ester, hydrochloride Alanine, ethyl ester, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.53
TPSA
52.32

LogP / Solubility

WLOGP
0.32
MLOGP
0.27
XLogP3
0.32
Consensus LogP
0.3
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-3.43

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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