CAS RN: 726139-60-2
3-Pyrrolidineacetic acid ethyl ester hydrochloride
- Product code: SSC-182112
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: 0.25g, 1g, 5g
- Available purity: ＞97%
- 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.
726139-60-2 / ethyl 2-pyrrolidin-3-ylacetate;hydrochloride
Basic Information
CAS
726139-60-2
Multi CAS
Yes
Molecular Formula
C8H16CLNO2
Molecular Weight
193.670000
Exact Mass
193.086956
InChI
InChI=1S/C8H15NO2.ClH/c1-2-11-8(10)5-7-3-4-9-6-7;/h7,9H,2-6H2,1H3;1H
InChIKey
XYHHKYXWUASOJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.47
TPSA
38.33
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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