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CAS 5654-92-2 1-(2,9-diazabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)-N,N-dimethyl-methanamine molecular structure lightbox
CAS RN: 5654-92-2

1-(2,9-diazabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)-N,N-dimethyl-methanamine

  • Product code: SSC-164539
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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: ＞97%
  • 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 5654-92-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

5654-92-2 / N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine

Standard CAS: 5654-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5654-92-2
Multi CAS
No
Molecular Formula
C10H13N3
Molecular Weight
175.230000
Exact Mass
175.110947
InChI
InChI=1S/C10H13N3/c1-13(2)7-8-6-12-10-9(8)4-3-5-11-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKey
RFLCFQLBXWLHKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.48
TPSA
31.92

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.1
Consensus LogP
1.38
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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