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CAS 26347-98-8 Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester molecular structure lightbox
CAS RN: 26347-98-8

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

  • Product code: SSC-123783
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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: 1g
  • 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 26347-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26347-98-8 / [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Standard CAS: 26347-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26347-98-8
Multi CAS
No
Molecular Formula
C22H36O6
Molecular Weight
396.500000
Exact Mass
396.251189
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C22H36O6/c1-20(2,3)16-9-15(10-17(19(16)27)21(4,5)6)7-8-18(26)28-14-22(11-23,12-24)13-25/h9-10,23-25,27H,7-8,11-14H2,1-6H3
InChIKey
RQYISMPLEFNMLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
108.48
TPSA
107.22

LogP / Solubility

WLOGP
2.43
MLOGP
2.16
XLogP3
3.1
Consensus LogP
2.56
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.42

Drug-likeness / Medicinal Chemistry

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

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