CAS RN: 145602-88-6
Methyl 3-amino-1-benzylpyrrolidine-3-Carboxylate
- Product code: SSC-056892
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 | Shenzhen | Inquiry |
145602-88-6 / methyl 3-amino-1-benzylpyrrolidine-3-carboxylate
Basic Information
CAS
145602-88-6
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
SMILES
COC(=O)C1(CCN(C1)CC2=CC=CC=C2)N
InChI
InChI=1S/C13H18N2O2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3
InChIKey
YKDAFRKLQDUTAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.27
TPSA
55.56
LogP / Solubility
WLOGP
0.76
MLOGP
0.68
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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