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CAS 391624-66-1 Di-o-toluoyl-D-tartaric acid molecular structure lightbox
CAS RN: 391624-66-1

Di-o-toluoyl-D-tartaric acid

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 100mg In stock Shanghai Inquiry
Batchno.20250312 10g In stock Shanghai Inquiry
Batchno.20250331 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250917 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251210 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS391624-66-1
  • Purity/Analytical Methods: >99.0%
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391624-66-1 / 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid

Standard CAS: 391624-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
391624-66-1
Multi CAS
Yes
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
InChI
InChI=1S/C20H18O8/c1-11-7-3-5-9-13(11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKey
DBFHECNVJVVMCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
96.04
TPSA
127.2

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
3.3
Consensus LogP
2.5
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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