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CAS 53229-64-4 2-(benzyloxycarbonyl)cyclopropanecarboxylic acid molecular structure lightbox
CAS RN: 53229-64-4

2-(benzyloxycarbonyl)cyclopropanecarboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260416 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53229-64-4
  • Purity/Analytical Methods: >99.0%
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53229-64-4 / 2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid

Standard CAS: 53229-64-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53229-64-4
Multi CAS
Yes
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c13-11(14)9-6-10(9)12(15)16-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-/m1/s1
InChIKey
PVARIGOXRLDYSP-NXEZZACHSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.47
TPSA
63.6

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.31
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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