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CAS 1163707-56-9 1-(4-broMopyridin-2-yl)cyclopropanecarbonitrile molecular structure lightbox
CAS RN: 1163707-56-9

1-(4-broMopyridin-2-yl)cyclopropanecarbonitrile

  • Product code: SSC-016432
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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 1163707-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1163707-56-9 / 1-(4-bromo-2-pyridinyl)cyclopropane-1-carbonitrile

1-(4-Bromopyridin-2-yl)cyclopropanecarbonitrile | 1-(4-bromopyridin-2-yl)cyclopropane-1-carbonitrile | MFCD13191450

Standard CAS: 1163707-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1163707-56-9
Multi CAS
No
Molecular Formula
C9H7BrN2
Molecular Weight
223.070000
Exact Mass
221.979260
SMILES
C1CC1(C#N)C2=NC=CC(=C2)Br
InChI
InChI=1S/C9H7BrN2/c10-7-1-4-12-8(5-7)9(6-11)2-3-9/h1,4-5H,2-3H2
InChIKey
MDMVBPTVKDMKFG-UHFFFAOYSA-N
Synonyms
1-(4-Bromopyridin-2-yl)cyclopropanecarbonitrile 1-(4-bromopyridin-2-yl)cyclopropane-1-carbonitrile MFCD13191450 Cyclopropanecarbonitrile, 1-(4-bromo-2-pyridinyl)- SCHEMBL1938995

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.46
TPSA
36.68

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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