CAS RN: 84182-46-7
3-(BENZYLOXY)CYCLOBUTANE-1,1-DICARBOXYLIC ACID
- Product code: SSC-191740
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
84182-46-7 / 3-phenylmethoxycyclobutane-1,1-dicarboxylic acid
Basic Information
CAS
84182-46-7
Multi CAS
Yes
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
InChI
InChI=1S/C13H14O5/c14-11(15)13(12(16)17)6-10(7-13)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
InChIKey
LYRCCQROQBVCRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.96
TPSA
83.83
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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trans-3-AMinocyclobutanecarboxylic acid hydrochloride
- CAS RN: 84182-60-5
- Product Code: SSC-191743
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