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CAS 5749-67-7 Carbasalate calcium molecular structure lightbox
CAS RN: 5749-67-7

Carbasalate calcium

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5 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250402 100g Out of stock Inquiry
Batchno.20260609 1kg Out of stock Inquiry
Batchno.20250127 25g Out of stock Inquiry
Batchno.20250730 500g Out of stock Inquiry
Batchno.20250502 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Chongqing, Shandong, Hebei Inquiry
  • Product code: starshine_CAS5749-67-7
  • Purity/Analytical Methods: >99.0%
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5749-67-7 / calcium;bis(2-acetyloxybenzoate);urea

Standard CAS: 5749-67-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5749-67-7
Multi CAS
Yes
Molecular Formula
C19H18CAN2O9
Molecular Weight
458.400000
Exact Mass
458.063821
InChI
InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
InChIKey
VYMUGTALCSPLDM-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
2
Molar refractivity
103.69
TPSA
201.97

LogP / Solubility

WLOGP
-1.41
MLOGP
-1.21
XLogP3
-1.41
Consensus LogP
-1.34
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-6.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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