CAS RN: 150781-72-9
2-(2-Methylphenyl)-2-oxoacetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251024 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS150781-72-9
- Purity/Analytical Methods: >99.0%
150781-72-9 / 2-(2-methylphenyl)-2-oxoacetic acid
Basic Information
CAS
150781-72-9
Multi CAS
No
Molecular Formula
C9H8O3
Molecular Weight
164.160000
Exact Mass
164.047344
SMILES
CC1=CC=CC=C1C(=O)C(=O)O
InChI
InChI=1S/C9H8O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
JFSJOQODVWQCGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.15
TPSA
54.37
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
2.3
Consensus LogP
1.56
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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