CAS RN: 2126163-26-4
(3-Amino-cyclobutyl)acetic acid methyl ester hydrochloride
- Product code: SSC-101561
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 | Beijing | Inquiry |
2126163-26-4 / methyl 2-(3-aminocyclobutyl)acetate;hydrochloride
Basic Information
CAS
2126163-26-4
Multi CAS
No
Molecular Formula
C7H14ClNO2
Molecular Weight
179.640000
Exact Mass
179.071306
SMILES
COC(=O)CC1CC(C1)N.Cl
InChI
InChI=1S/C7H13NO2.ClH/c1-10-7(9)4-5-2-6(8)3-5;/h5-6H,2-4,8H2,1H3;1H
InChIKey
ORRPBBWOUPVSJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.58
TPSA
52.32
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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