CAS RN: 7693-13-2
Calcium citrate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7693-13-2
- Purity/Analytical Methods: >99.0%
7693-13-2 / tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)
Basic Information
CAS
7693-13-2
Multi CAS
Yes
Molecular Formula
C12H10CA3O14
Molecular Weight
498.400000
Exact Mass
497.894828
InChI
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKey
FNAQSUUGMSOBHW-UHFFFAOYSA-H
Physical Properties
Physical Description
Fine white powder
Tetrahydrate: White odorless solid; [HSDB]
Tetrahydrate: White odorless solid; [HSDB] White odorless crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
2
Molar refractivity
75.67
TPSA
281.24
LogP / Solubility
WLOGP
-11.65
MLOGP
-10.21
XLogP3
-11.65
Consensus LogP
-11.17
Log S (ESOL)
5.07
Class (ESOL)
Highly soluble
Log S (Ali)
4.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.57
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)
-14.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
