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CAS 1799412-42-2 4-(1-(o-Tolyl)vinyl)benzoic acid molecular structure lightbox
CAS RN: 1799412-42-2

4-(1-(o-Tolyl)vinyl)benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1799412-42-2
  • Purity/Analytical Methods: >99.0%
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1799412-42-2 / 4-[1-(2-methylphenyl)ethenyl]benzoic acid

Standard CAS: 1799412-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799412-42-2
Multi CAS
No
Molecular Formula
C16H14O2
Molecular Weight
238.280000
Exact Mass
238.099380
SMILES
CC1=CC=CC=C1C(=C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H14O2/c1-11-5-3-4-6-15(11)12(2)13-7-9-14(10-8-13)16(17)18/h3-10H,2H2,1H3,(H,17,18)
InChIKey
KMUWACOLXILRKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.72
TPSA
37.3

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
4.5
Consensus LogP
3.85
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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