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CAS 167962-67-6 1,2-Di(4-formylbenzoyloxy)-ethan molecular structure lightbox
CAS RN: 167962-67-6

1,2-Di(4-formylbenzoyloxy)-ethan

  • Product code: starshine_CAS167962-67-6
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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 167962-67-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

167962-67-6 / 2-(4-formylbenzoyl)oxyethyl 4-formylbenzoate

Standard CAS: 167962-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167962-67-6
Multi CAS
No
Molecular Formula
C18H14O6
Molecular Weight
326.300000
Exact Mass
326.079038
SMILES
C1=CC(=CC=C1C=O)C(=O)OCCOC(=O)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C18H14O6/c19-11-13-1-5-15(6-2-13)17(21)23-9-10-24-18(22)16-7-3-14(12-20)4-8-16/h1-8,11-12H,9-10H2
InChIKey
CRPBELPWWTXKGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
84.22
TPSA
86.74

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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