CAS RN: 1812205-72-3
9H-Xanthene, 3-bromo-9,9-diphenyl-
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.20250728 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1812205-72-3
- Purity/Analytical Methods: >99.0%
1812205-72-3 / 3-bromo-9,9-diphenylxanthene
Basic Information
CAS
1812205-72-3
Multi CAS
No
Molecular Formula
C25H17BrO
Molecular Weight
413.300000
Exact Mass
412.046280
SMILES
C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)Br)OC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C25H17BrO/c26-20-15-16-22-24(17-20)27-23-14-8-7-13-21(23)25(22,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKey
YCZHFPAAEFAUCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
112.53
TPSA
9.23
LogP / Solubility
WLOGP
6.94
MLOGP
6.13
XLogP3
7.3
Consensus LogP
6.79
Log S (ESOL)
-7.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-0.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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