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CAS 1385694-44-9 1-Boc-6-cbz-octahydropyrrolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 1385694-44-9

1-Boc-6-cbz-octahydropyrrolo[3,4-b]pyridine

  • Product code: SSC-048539
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1385694-44-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
5g >97% 4 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry

1385694-44-9 / 6-O-benzyl 1-O-tert-butyl 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate

Standard CAS: 1385694-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-44-9
Multi CAS
No
Molecular Formula
C20H28N2O4
Molecular Weight
360.400000
Exact Mass
360.204907
SMILES
CC(C)(C)OC(=O)N1CCCC2C1CN(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-11-7-10-16-12-21(13-17(16)22)18(23)25-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKey
HBDBZWDKPOODPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
97.65
TPSA
59.08

LogP / Solubility

WLOGP
3.65
MLOGP
3.24
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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
Yes
Log Kp (skin permeation)
-2.32

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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