CAS RN: 2504-11-2
ACETYL-DL-CARNITINE HYDROCHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2504-11-2
- Purity/Analytical Methods: >99.0%
2504-11-2 / (2-acetyloxy-3-carboxypropyl)-trimethylazanium chloride
Basic Information
CAS
2504-11-2
Multi CAS
No
Molecular Formula
C9H18ClNO4
Molecular Weight
239.690000
Exact Mass
239.092436
SMILES
CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChI
InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H
InChIKey
JATPLOXBFFRHDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.71
TPSA
63.6
LogP / Solubility
WLOGP
-2.9
MLOGP
-2.54
XLogP3
-2.9
Consensus LogP
-2.78
Log S (ESOL)
0.83
Class (ESOL)
Highly soluble
Log S (Ali)
0.57
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.59
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24
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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