[email protected]
CAS 1184023-09-3 2-(4-BroMopyrazol-1-yl)benzonitrile molecular structure lightbox
CAS RN: 1184023-09-3

2-(4-BroMopyrazol-1-yl)benzonitrile

  • Product code: SSC-018168
GET A QUOTE
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
Request Bulk Quote

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 1184023-09-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1184023-09-3 / 2-(4-bromopyrazol-1-yl)benzonitrile

2-(4-Bromopyrazol-1-yl)benzonitrile | MFCD12779166 | SCHEMBL21484069

Standard CAS: 1184023-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184023-09-3
Multi CAS
No
Molecular Formula
C10H6BrN3
Molecular Weight
248.080000
Exact Mass
246.974510
SMILES
C1=CC=C(C(=C1)C#N)N2C=C(C=N2)Br
InChI
InChI=1S/C10H6BrN3/c11-9-6-13-14(7-9)10-4-2-1-3-8(10)5-12/h1-4,6-7H
InChIKey
RPTLEHPSCLVUDJ-UHFFFAOYSA-N
Synonyms
2-(4-Bromopyrazol-1-yl)benzonitrile MFCD12779166 SCHEMBL21484069 DTXSID70734103 2-(4-Bromo-1-pyrazolyl)benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.98
TPSA
41.61

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us