CAS RN: 1242063-18-8
4-bromoquinoline-7-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1242063-18-8
- Purity/Analytical Methods: >99.0%
1242063-18-8 / 4-bromoquinoline-7-carbonitrile
Basic Information
CAS
1242063-18-8
Multi CAS
No
Molecular Formula
C10H5BrN2
Molecular Weight
233.060000
Exact Mass
231.963610
SMILES
C1=CC2=C(C=CN=C2C=C1C#N)Br
InChI
InChI=1S/C10H5BrN2/c11-9-3-4-13-10-5-7(6-12)1-2-8(9)10/h1-5H
InChIKey
KDVXRLZYRFHOAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
54.16
TPSA
36.68
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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