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: 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 |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
27820-27-5 / 2-(4-bromophenyl)-1-oxidoindol-1-ium-3-one
Basic Information
CAS
27820-27-5
Multi CAS
No
Molecular Formula
C14H8BrNO2
Molecular Weight
302.120000
Exact Mass
300.973840
SMILES
C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=C(C=C3)Br
InChI
InChI=1S/C14H8BrNO2/c15-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)16(13)18/h1-8H
InChIKey
BHXMNNKOGJBVFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.31
TPSA
43.14
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
2.8
Consensus LogP
2.99
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
