CAS RN: 1647113-44-7
7-(benzyloxy)-8-bromoquinoline
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.20260507 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1647113-44-7
- Purity/Analytical Methods: >99.0%
1647113-44-7 / 8-bromo-7-phenylmethoxyquinoline
Basic Information
CAS
1647113-44-7
Multi CAS
No
Molecular Formula
C16H12BrNO
Molecular Weight
314.180000
Exact Mass
313.010230
SMILES
C1=CC=C(C=C1)COC2=C(C3=C(C=CC=N3)C=C2)Br
InChI
InChI=1S/C16H12BrNO/c17-15-14(19-11-12-5-2-1-3-6-12)9-8-13-7-4-10-18-16(13)15/h1-10H,11H2
InChIKey
GTXZLDCWCDLDLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
80.22
TPSA
22.12
LogP / Solubility
WLOGP
4.58
MLOGP
4.04
XLogP3
4.3
Consensus LogP
4.31
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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