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CAS 2138463-93-9 Butanoic acid, 3-hydroxy-, calcium salt (2:1), (3R)- molecular structure lightbox
CAS RN: 2138463-93-9

Butanoic acid, 3-hydroxy-, calcium salt (2:1), (3R)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2138463-93-9
  • Purity/Analytical Methods: >99.0%
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2138463-93-9 / calcium bis((3R)-3-hydroxybutanoate)

Standard CAS: 2138463-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2138463-93-9
Multi CAS
No
Molecular Formula
C8H14CaO6
Molecular Weight
246.270000
Exact Mass
246.041629
SMILES
C[C@H](CC(=O)[O-])O.C[C@H](CC(=O)[O-])O.[Ca+2]
InChI
InChI=1S/2C4H8O3.Ca/c2*1-3(5)2-4(6)7;/h2*3,5H,2H2,1H3,(H,6,7);/q;;+2/p-2/t2*3-;/m11./s1
InChIKey
OXUQOKIBNYSTGF-UJKNZSQASA-L

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
48.36
TPSA
120.72

LogP / Solubility

WLOGP
-3.37
MLOGP
-2.96
XLogP3
-3.37
Consensus LogP
-3.23
Log S (ESOL)
1.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.05
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)
-6.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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