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CAS 5463-97-8 Benzeneacetic acid, a-(1-hydroxycyclobutyl)- molecular structure lightbox
CAS RN: 5463-97-8

Benzeneacetic acid, a-(1-hydroxycyclobutyl)-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS5463-97-8
  • Purity/Analytical Methods: >99.0%
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5463-97-8 / 2-(1-hydroxycyclobutyl)-2-phenylacetic acid

Standard CAS: 5463-97-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5463-97-8
Multi CAS
Yes
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c13-11(14)10(12(15)7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2,(H,13,14)
InChIKey
AAEQHELGUQCYGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.62
TPSA
57.53

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
2
Consensus LogP
1.78
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.72

Drug-likeness / Medicinal Chemistry

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

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