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CAS 116986-12-0 2-(BroMoMethyl)nicotinonitrile molecular structure lightbox
CAS RN: 116986-12-0

2-(BroMoMethyl)nicotinonitrile

  • Product code: SSC-016807
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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 116986-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

116986-12-0 / 2-(bromomethyl)pyridine-3-carbonitrile

2-(BROMOMETHYL)NICOTINONITRILE | 2-(Bromomethyl)pyridine-3-carbonitrile | 3-Pyridinecarbonitrile, 2-(bromomethyl)-

Standard CAS: 116986-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116986-12-0
Multi CAS
No
Molecular Formula
C7H5BrN2
Molecular Weight
197.030000
Exact Mass
195.963610
SMILES
C1=CC(=C(N=C1)CBr)C#N
InChI
InChI=1S/C7H5BrN2/c8-4-7-6(5-9)2-1-3-10-7/h1-3H,4H2
InChIKey
LZFBCKWHXALVPQ-UHFFFAOYSA-N
Synonyms
2-(BROMOMETHYL)NICOTINONITRILE 2-(Bromomethyl)pyridine-3-carbonitrile 3-Pyridinecarbonitrile, 2-(bromomethyl)- MFCD15526689 2-(bromomethyl)-3-pyridinecarbonitrile

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.58
TPSA
36.68

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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