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CAS 128259-63-2 2-CHLORO-7-METHOXYQUINOLINE-3-CARBONITRILE molecular structure lightbox
CAS RN: 128259-63-2

2-CHLORO-7-METHOXYQUINOLINE-3-CARBONITRILE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS128259-63-2
  • Purity/Analytical Methods: >99.0%
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128259-63-2 / 2-chloro-7-methoxyquinoline-3-carbonitrile

Standard CAS: 128259-63-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128259-63-2
Multi CAS
No
Molecular Formula
C11H7ClN2O
Molecular Weight
218.640000
Exact Mass
218.024691
SMILES
COC1=CC2=NC(=C(C=C2C=C1)C#N)Cl
InChI
InChI=1S/C11H7ClN2O/c1-15-9-3-2-7-4-8(6-13)11(12)14-10(7)5-9/h2-5H,1H3
InChIKey
UTLRIOWIEJHVQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.02
TPSA
45.91

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.09

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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