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CAS RN: 1363381-57-0
3-(BenzyloxyMethyl)cyclobutanecarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1363381-57-0
- Purity/Analytical Methods: >99.0%
1363381-57-0 / 3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
Basic Information
CAS
1363381-57-0
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
C1C(CC1C(=O)O)COCC2=CC=CC=C2
InChI
InChI=1S/C13H16O3/c14-13(15)12-6-11(7-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,15)
InChIKey
XHFZODBRACUFTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.95
TPSA
46.53
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
1.8
Consensus LogP
2.05
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.42
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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