CAS RN: 287193-00-4
1-Pyrrolidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester
- Product code: SSC-130365
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: 0.1g, 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.
287193-00-4 / tert-butyl 3-ethynylpyrrolidine-1-carboxylate
Basic Information
CAS
287193-00-4
Multi CAS
Yes
Molecular Formula
C11H17NO2
Molecular Weight
195.260000
Exact Mass
195.125929
InChI
InChI=1S/C11H17NO2/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3
InChIKey
KTDGOUSDBBFBRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.75
TPSA
29.54
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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