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CAS 39413-05-3 CITRIC ACID ISOPROPYL ESTER molecular structure lightbox
CAS RN: 39413-05-3

CITRIC ACID ISOPROPYL ESTER

  • Product code: SSC-147078
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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: 25g
  • Available purity: ≥95%
  • 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 39413-05-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

39413-05-3 / 2-hydroxy-2-(2-oxopropyl)butanedioic acid;propan-2-ol

Standard CAS: 39413-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39413-05-3
Multi CAS
Yes
Molecular Formula
C10H18O7
Molecular Weight
250.250000
Exact Mass
250.105253
InChI
InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3
InChIKey
XBLJCYOUYPSETL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
57.49
TPSA
132.13

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.31
XLogP3
-0.36
Consensus LogP
-0.34
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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