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CAS 626-31-3 Butanedioic acid bis(1-methylpropyl) ester molecular structure lightbox
CAS RN: 626-31-3

Butanedioic acid bis(1-methylpropyl) ester

  • Product code: SSC-171838
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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: 5g, 10g, 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 626-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

626-31-3 / dibutan-2-yl butanedioate

Standard CAS: 626-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
626-31-3
Multi CAS
Yes
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
InChI
InChI=1S/C12H22O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKey
PJZURRKQOJYGAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
60.92
TPSA
52.6

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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