![CAS 1289388-55-1 2-[(1-Pyridin-2-yl-ethylaMino)-Methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42578707.gif)
CAS RN: 1289388-55-1
2-[(1-Pyridin-2-yl-ethylaMino)-Methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250514 | 50mg / 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289388-55-1
- Purity/Analytical Methods: >99.0%
1289388-55-1 / tert-butyl 2-[(1-pyridin-2-ylethylamino)methyl]pyrrolidine-1-carboxylate
Basic Information
CAS
1289388-55-1
Multi CAS
No
Molecular Formula
C17H27N3O2
Molecular Weight
305.400000
Exact Mass
305.210327
SMILES
CC(C1=CC=CC=N1)NCC2CCCN2C(=O)OC(C)(C)C
InChI
InChI=1S/C17H27N3O2/c1-13(15-9-5-6-10-18-15)19-12-14-8-7-11-20(14)16(21)22-17(2,3)4/h5-6,9-10,13-14,19H,7-8,11-12H2,1-4H3
InChIKey
ICKLJMZYXGJZHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.62
TPSA
54.46
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.1
Consensus LogP
2.67
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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