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CAS 2159-42-4 3′,4′-Dimethylbenzophenone-2-carboxylic Acid molecular structure lightbox
CAS RN: 2159-42-4

3′,4′-Dimethylbenzophenone-2-carboxylic Acid

  • Product code: SSC-103479
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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: ≥98%
  • 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 2159-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

2159-42-4 / 2-(3,4-dimethylbenzoyl)benzoic acid

Standard CAS: 2159-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2159-42-4
Multi CAS
No
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C16H14O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)
InChIKey
AYVFSZDAFPVJOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.75
TPSA
54.37

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.5
Consensus LogP
3.19
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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