[email protected]
CAS 1087-26-9 HEXYL GALLATE molecular structure lightbox
CAS RN: 1087-26-9

HEXYL GALLATE

  • Product code: SSC-009997
GET A QUOTE
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
Request Bulk Quote

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 1087-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1087-26-9 / hexyl 3,4,5-trihydroxybenzoate

Hexyl gallate | Hexyl 3,4,5-trihydroxybenzoate | DTXSID20431397

Standard CAS: 1087-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1087-26-9
Multi CAS
No
Molecular Formula
C13H18O5
Molecular Weight
254.280000
Exact Mass
254.115424
SMILES
CCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C13H18O5/c1-2-3-4-5-6-18-13(17)9-7-10(14)12(16)11(15)8-9/h7-8,14-16H,2-6H2,1H3
InChIKey
DQHJNOHLEKVUHU-UHFFFAOYSA-N
Synonyms
Hexyl gallate Hexyl 3,4,5-trihydroxybenzoate DTXSID20431397 RefChem:146340 DTXCID70382229

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
65.86
TPSA
86.99

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
3.2
Consensus LogP
2.66
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us