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CAS 22071-22-3 3-BENZOYLPHENYLACETIC ACID molecular structure lightbox
CAS RN: 22071-22-3

3-BENZOYLPHENYLACETIC ACID

  • Product code: SSC-106197
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22071-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 4 In Stock Beijing Inquiry
0.1g >97% 3 In Stock Shenzhen Inquiry
5g >97% 3 In Stock Beijing Inquiry

22071-22-3 / 2-(3-benzoylphenyl)acetic acid

Standard CAS: 22071-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22071-22-3
Multi CAS
No
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CC(=O)O
InChI
InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
InChIKey
ALDSXDRDRWDASQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.66
TPSA
54.37

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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