CAS RN: 1298044-24-2
3-Quinolineethanol, 6-bromo-2-methoxy-α-1-naphthalenyl-β-phenyl-, (βR)-
- Product code: SSC-036644
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: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1298044-24-2 / 2-(6-bromo-2-methoxyquinolin-3-yl)-1-naphthalen-1-yl-2-phenylethanol
Basic Information
CAS
1298044-24-2
Multi CAS
No
Molecular Formula
C28H22BrNO2
Molecular Weight
484.400000
Exact Mass
483.083390
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(C4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C28H22BrNO2/c1-32-28-24(17-20-16-21(29)14-15-25(20)30-28)26(19-9-3-2-4-10-19)27(31)23-13-7-11-18-8-5-6-12-22(18)23/h2-17,26-27,31H,1H3
InChIKey
BDFILYYATTXFLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
26
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
133.19
TPSA
42.35
LogP / Solubility
WLOGP
7.02
MLOGP
6.22
XLogP3
7
Consensus LogP
6.75
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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