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CAS 131802-60-3 7-BENZYLOXYQUINOLINE molecular structure lightbox
CAS RN: 131802-60-3

7-BENZYLOXYQUINOLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250917 25mg / 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131802-60-3
  • Purity/Analytical Methods: >99.0%
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131802-60-3 / 7-phenylmethoxyquinoline

Standard CAS: 131802-60-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131802-60-3
Multi CAS
No
Molecular Formula
C16H13NO
Molecular Weight
235.280000
Exact Mass
235.099714
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=CC=N3)C=C2
InChI
InChI=1S/C16H13NO/c1-2-5-13(6-3-1)12-18-15-9-8-14-7-4-10-17-16(14)11-15/h1-11H,12H2
InChIKey
SIDLHXXVIBTSJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
72.52
TPSA
22.12

LogP / Solubility

WLOGP
3.81
MLOGP
3.36
XLogP3
3.9
Consensus LogP
3.69
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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