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CAS 1277168-52-1 5-Boc-octahydro-pyrrolo[3… molecular structure lightbox
CAS RN: 1277168-52-1

5-Boc-octahydro-pyrrolo[3…

  • Product code: SSC-035184
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1277168-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1277168-52-1 / tert-butyl (3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-4-carboxylate

Standard CAS: 1277168-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1277168-52-1
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1CCN2
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-4-5-9-10(14)6-7-13-9/h9-10,13H,4-8H2,1-3H3
InChIKey
JNZMRBKTBFPQJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.37
TPSA
41.57

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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