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CAS 16433-43-5 gamma-methylbenzenebutanoic acid molecular structure lightbox
CAS RN: 16433-43-5

gamma-methylbenzenebutanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250424 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS16433-43-5
  • Purity/Analytical Methods: >99.0%
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16433-43-5 / 4-phenylpentanoic acid

Standard CAS: 16433-43-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16433-43-5
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC(CCC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKey
UIIMQLPOAXFKFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.73
TPSA
37.3

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-1.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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