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CAS 2007917-48-6 Azepane-3-carbonitrile hydrochloride molecular structure lightbox
CAS RN: 2007917-48-6

Azepane-3-carbonitrile hydrochloride

  • Product code: SSC-094700
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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 2007917-48-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2007917-48-6 / azepane-3-carbonitrile;hydrochloride

Standard CAS: 2007917-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2007917-48-6
Multi CAS
No
Molecular Formula
C7H13ClN2
Molecular Weight
160.640000
Exact Mass
160.076726
SMILES
C1CCNCC(C1)C#N.Cl
InChI
InChI=1S/C7H12N2.ClH/c8-5-7-3-1-2-4-9-6-7;/h7,9H,1-4,6H2;1H
InChIKey
LBCGLZILQCHJRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.07
TPSA
35.82

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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