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CAS 1082058-99-8 4-[2-(2-methylphenyl)ethynyl]-benzenepropanoicacid molecular structure lightbox
CAS RN: 1082058-99-8

4-[2-(2-methylphenyl)ethynyl]-benzenepropanoicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250702 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1082058-99-8
  • Purity/Analytical Methods: >99.0%
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1082058-99-8 / 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid

TUG-424 | TUG424 | 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid

Standard CAS: 1082058-99-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1082058-99-8
Multi CAS
No
Molecular Formula
C18H16O2
Molecular Weight
264.300000
Exact Mass
264.115030
SMILES
CC1=CC=CC=C1C#CC2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
InChIKey
FODHWOBAQBTTFS-UHFFFAOYSA-N
Synonyms
TUG-424 TUG424 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acid 3-{4-[2-(2-methylphenyl)ethynyl]phenyl}propanoic acid 3-(4-(2-(2-methylphenyl)ethynyl)phenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.56
TPSA
37.3

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
4.1
Consensus LogP
3.51
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501

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