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CAS 613-03-6 1,2,4-Triacetoxybenzene molecular structure lightbox
CAS RN: 613-03-6

1,2,4-Triacetoxybenzene

  • Product code: SSC-170094
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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: 10g
  • 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 613-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shenzhen Inquiry

613-03-6 / (3,4-diacetyloxyphenyl) acetate

Standard CAS: 613-03-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
613-03-6
Multi CAS
Yes
Molecular Formula
C12H12O6
Molecular Weight
252.220000
Exact Mass
252.063388
InChI
InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
InChIKey
AESFGSJWSUZRGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
60.37
TPSA
78.9

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.2
Consensus LogP
1.32
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-3.22

Drug-likeness / Medicinal Chemistry

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

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