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CAS 109089-77-2 3-(2-Methoxy-5-methylphenyl)-3-phenylpropionic Acid molecular structure lightbox
CAS RN: 109089-77-2

3-(2-Methoxy-5-methylphenyl)-3-phenylpropionic Acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTM2367
  • Purity/Analytical Methods: >98.0%(GC)(T)
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109089-77-2 / 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid

3-(2-Methoxy-5-methylphenyl)-3-phenylpropanoic acid | DTXSID40392759 | RefChem:491117

Standard CAS: 109089-77-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109089-77-2
Multi CAS
Yes
Molecular Formula
C17H18O3
Molecular Weight
270.320000
Exact Mass
270.125594
SMILES
CC1=CC(=C(C=C1)OC)C(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
InChIKey
KSLPLDLDQANKOD-UHFFFAOYSA-N
Synonyms
3-(2-Methoxy-5-methylphenyl)-3-phenylpropanoic acid DTXSID40392759 RefChem:491117 DTXCID40343620 600-896-9

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.27
TPSA
46.53

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
3.5
Consensus LogP
3.43
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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)
-1.81

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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