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CAS 119959-84-1 [4-(4-HYDROXYBENZOYL)OXY-3-METHYL-PHENYL] 4-HYDROXYBENZOATE molecular structure lightbox
CAS RN: 119959-84-1

[4-(4-HYDROXYBENZOYL)OXY-3-METHYL-PHENYL] 4-HYDROXYBENZOATE

  • Product code: SSC-020721
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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 119959-84-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

119959-84-1 / [4-(4-hydroxybenzoyl)oxy-3-methylphenyl] 4-hydroxybenzoate

2-Methyl-1,4-phenylene bis(4-hydroxybenzoate) | DTXSID10893667 | EC 601-643-5

Standard CAS: 119959-84-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119959-84-1
Multi CAS
No
Molecular Formula
C21H16O6
Molecular Weight
364.300000
Exact Mass
364.094688
SMILES
CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C21H16O6/c1-13-12-18(26-20(24)14-2-6-16(22)7-3-14)10-11-19(13)27-21(25)15-4-8-17(23)9-5-15/h2-12,22-23H,1H3
InChIKey
GXRSWJXJKSUYHZ-UHFFFAOYSA-N
Synonyms
2-Methyl-1,4-phenylene bis(4-hydroxybenzoate) DTXSID10893667 EC 601-643-5 RefChem:474808 DTXCID201323699

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.31
TPSA
93.06

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
4.4
Consensus LogP
3.88
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 106 of 106 companies. For more detailed information, please visit ECHA C&L website.

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