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CAS 55231-08-8 1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester, polymer with 1,4-butanediol and hexanedioic acid molecular structure lightbox
CAS RN: 55231-08-8

1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester, polymer with 1,4-butanediol and hexanedioic acid

  • Product code: SSC-163070
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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 55231-08-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Shanghai Inquiry

55231-08-8 / butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;hexanedioic acid

Standard CAS: 55231-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55231-08-8
Multi CAS
No
Molecular Formula
C20H30O10
Molecular Weight
430.400000
Exact Mass
430.183897
InChI
InChI=1S/C10H10O4.C6H10O4.C4H10O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h3-6H,1-2H3;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKey
VNEFBZQXKCJMOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
106.27
TPSA
167.66

LogP / Solubility

WLOGP
1.73
MLOGP
1.55
XLogP3
1.73
Consensus LogP
1.67
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

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

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