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CAS 128740-17-0 6-Benzyl-1-methyloctahydropyrrolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 128740-17-0

6-Benzyl-1-methyloctahydropyrrolo[3,4-b]pyridine

  • Product code: SSC-035937
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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: 5g
  • 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 128740-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

128740-17-0 / 6-benzyl-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

Standard CAS: 128740-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128740-17-0
Multi CAS
No
Molecular Formula
C15H22N2
Molecular Weight
230.350000
Exact Mass
230.178299
SMILES
CN1CCCC2C1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C15H22N2/c1-16-9-5-8-14-11-17(12-15(14)16)10-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3
InChIKey
OUPOBONEBFRSPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.86
TPSA
6.48

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.55

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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