CAS RN: 1071993-01-5
(2S)-methyl 5-allylpyrrolidine-2-carboxylate hydrochloride
- Product code: SSC-008652
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 |
1071993-01-5 / methyl (2S)-5-prop-2-enylpyrrolidine-2-carboxylate;hydrochloride
Methyl (2S)-5-allylpyrrolidine-2-carboxylate hydrochloride | starbld0001731 | SCHEMBL30172522
Basic Information
CAS
1071993-01-5
Multi CAS
Yes
Molecular Formula
C9H16ClNO2
Molecular Weight
205.680000
Exact Mass
205.086956
SMILES
COC(=O)[C@@H]1CCC(N1)CC=C.Cl
InChI
InChI=1S/C9H15NO2.ClH/c1-3-4-7-5-6-8(10-7)9(11)12-2;/h3,7-8,10H,1,4-6H2,2H3;1H/t7?,8-;/m0./s1
InChIKey
PPEXVRFXUPBJKZ-MTICXXPYSA-N
Synonyms
Methyl (2S)-5-allylpyrrolidine-2-carboxylate hydrochloride
starbld0001731
SCHEMBL30172522
MFCD34646143
DB-416679
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.02
TPSA
38.33
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1.28
Consensus LogP
1.23
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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