![CAS 1147421-99-5 tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1147421-99-5.gif)
CAS RN: 1147421-99-5
tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1147421-99-5
- Purity/Analytical Methods: >99.0%
1147421-99-5 / tert-butyl 5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | MFCD29041965 | tert-butyl 5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
Basic Information
CAS
1147421-99-5
Multi CAS
No
Molecular Formula
C19H28N2O2
Molecular Weight
316.400000
Exact Mass
316.215078
SMILES
CC(C)(C)OC(=O)N1CCC2C1CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-12-9-16-14-20(11-10-17(16)21)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
InChIKey
DEZFOMKNEZXHRG-UHFFFAOYSA-N
Synonyms
tert-butyl 5-benzyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
MFCD29041965
tert-butyl 5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SCHEMBL993829
DEZFOMKNEZXHRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
91.17
TPSA
32.78
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.28
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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