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CAS 2097334-16-0 2-(4-(((2,4-dimethylbenzoyl)oxy)methyl)phenyl)acetic acid molecular structure lightbox
CAS RN: 2097334-16-0

2-(4-(((2,4-dimethylbenzoyl)oxy)methyl)phenyl)acetic acid

  • Product code: SSC-099538
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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: 5g, 10g, 25g
  • 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 2097334-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Beijing Inquiry
25g >95% 0 Out of Stock Shenzhen Inquiry

2097334-16-0 / 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid

Standard CAS: 2097334-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097334-16-0
Multi CAS
No
Molecular Formula
C18H18O4
Molecular Weight
298.300000
Exact Mass
298.120509
SMILES
CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)CC(=O)O)C
InChI
InChI=1S/C18H18O4/c1-12-3-8-16(13(2)9-12)18(21)22-11-15-6-4-14(5-7-15)10-17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKey
IMPGFLVLFXAEFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.82
TPSA
63.6

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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