CAS RN: 17482-42-7
CALCIUM MALATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS17482-42-7
- Purity/Analytical Methods: >99.0%
17482-42-7 / calcium 2-hydroxybutanedioate
Basic Information
CAS
17482-42-7
Multi CAS
No
Molecular Formula
C4H4CaO5
Molecular Weight
172.150000
Exact Mass
171.968464
SMILES
C(C(C(=O)[O-])O)C(=O)[O-].[Ca+2]
InChI
InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2
InChIKey
OLOZVPHKXALCRI-UHFFFAOYSA-L
Physical Properties
Physical Description
White powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
26.39
TPSA
100.49
LogP / Solubility
WLOGP
-4.14
MLOGP
-3.65
XLogP3
-4.14
Consensus LogP
-3.98
Log S (ESOL)
1.9
Class (ESOL)
Highly soluble
Log S (Ali)
2.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.3
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)
-6.71
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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- Purity/Analytical method: >99.0%
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