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CAS 71607-31-3 DI-P-TOLUOYL-D-TARTARIC ACID MONOHYDRATE molecular structure lightbox
CAS RN: 71607-31-3

DI-P-TOLUOYL-D-TARTARIC ACID MONOHYDRATE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250426 100g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260227 1kg In stock Shanghai Inquiry
Batchno.20251115 500g In stock Wuhan, Chengdu Inquiry
  • Product code: SSC-181181
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 71607-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g >97% 0 Out of Stock Shenzhen Inquiry

71607-31-3 / 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;hydrate

Standard CAS: 71607-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71607-31-3
Multi CAS
Yes
Molecular Formula
C20H20O9
Molecular Weight
404.400000
Exact Mass
404.110732
InChI
InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2
InChIKey
FOTRUJUPLHRVNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.65
TPSA
158.7

LogP / Solubility

WLOGP
1.4
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-4.19

Drug-likeness / Medicinal Chemistry

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

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