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CAS 124709-72-4 Benzeneacetic acid, -alpha-,4-dimethyl-, (-alpha-S)- (9CI) molecular structure lightbox
CAS RN: 124709-72-4

Benzeneacetic acid, -alpha-,4-dimethyl-, (-alpha-S)- (9CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260314 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS124709-72-4
  • Purity/Analytical Methods: >99.0%
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124709-72-4 / (2S)-2-(4-methylphenyl)propanoic acid

Standard CAS: 124709-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124709-72-4
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
SMILES
CC1=CC=C(C=C1)[C@H](C)C(=O)O
InChI
InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKey
KDYOFXPLHVSIHS-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.23
TPSA
37.3

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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