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CAS 1215641-44-3 6-Benzyl-1-tert-boc-octahydropyrrolo[3,4-b]pyridine-D4 molecular structure lightbox
CAS RN: 1215641-44-3

6-Benzyl-1-tert-boc-octahydropyrrolo[3,4-b]pyridine-D4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260604 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1215641-44-3
  • Purity/Analytical Methods: >99.0%
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1215641-44-3 / tert-butyl 6-benzyl-5,5,7,7-tetradeuterio-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate

Standard CAS: 1215641-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215641-44-3
Multi CAS
No
Molecular Formula
C19H28N2O2
Molecular Weight
320.500000
Exact Mass
320.240185
SMILES
[2H]C1(C2CCCN(C2C(N1CC3=CC=CC=C3)([2H])[2H])C(=O)OC(C)(C)C)[2H]
InChI
InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-7-10-16-13-20(14-17(16)21)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/i13D2,14D2
InChIKey
IWDFFHIOVOXFOW-RYIWKTDQSA-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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