CAS RN: 112348-46-6
hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250527 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS112348-46-6
- Purity/Analytical Methods: >99.0%
112348-46-6 / methyl (2R)-2-prop-2-enylpyrrolidine-2-carboxylate;hydrochloride
methyl (2R)-2-allylpyrrolidine-2-carboxylate;hydrochloride | MFCD16987850 | Methyl (R)-2-allylpyrrolidine-2-carboxylate hydrochloride
Basic Information
CAS
112348-46-6
Multi CAS
Yes
Molecular Formula
C9H16ClNO2
Molecular Weight
205.680000
Exact Mass
205.086956
SMILES
COC(=O)[C@@]1(CCCN1)CC=C.Cl
InChI
InChI=1S/C9H15NO2.ClH/c1-3-5-9(8(11)12-2)6-4-7-10-9;/h3,10H,1,4-7H2,2H3;1H/t9-;/m0./s1
InChIKey
XRMINVQYJGVCCV-FVGYRXGTSA-N
Synonyms
methyl (2R)-2-allylpyrrolidine-2-carboxylate;hydrochloride
MFCD16987850
Methyl (R)-2-allylpyrrolidine-2-carboxylate hydrochloride
Methyl (2R)-2-allylpyrrolidine-2-carboxylate hydrochloride
methyl (2R)-2-prop-2-enylpyrrolidine-2-carboxylate;hydrochloride
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
54.05
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
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