CAS RN: 209549-17-7
Cyclobutanecarboxylic acid, 2-(hydroxymethyl)-, methyl ester (9CI)
- Product code: SSC-099358
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 |
209549-17-7 / methyl 2-(hydroxymethyl)cyclobutane-1-carboxylate
Basic Information
CAS
209549-17-7
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
COC(=O)C1CCC1CO
InChI
InChI=1S/C7H12O3/c1-10-7(9)6-3-2-5(6)4-8/h5-6,8H,2-4H2,1H3
InChIKey
HVAGTCIDQYNDNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.32
TPSA
46.53
LogP / Solubility
WLOGP
0.18
MLOGP
0.15
XLogP3
0.1
Consensus LogP
0.14
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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