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CAS 18241-31-1 bis[(4-methylphenyl)methyl] oxalate molecular structure lightbox
CAS RN: 18241-31-1

bis[(4-methylphenyl)methyl] oxalate

  • Product code: SSC-084186
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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: 100g
  • 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 18241-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

18241-31-1 / bis[(4-methylphenyl)methyl] oxalate

Standard CAS: 18241-31-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18241-31-1
Multi CAS
No
Molecular Formula
C18H18O4
Molecular Weight
298.300000
Exact Mass
298.120509
SMILES
CC1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=C(C=C2)C
InChI
InChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)11-21-17(19)18(20)22-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
FPFZBTUMXCSRLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
81.95
TPSA
52.6

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
4.1
Consensus LogP
3.31
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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