CAS RN: 176713-32-9
1H-Indol-5-aMine, 4-broMo-
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-077342
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
176713-32-9 / 4-bromo-1H-indol-5-amine
Basic Information
CAS
176713-32-9
Multi CAS
No
Molecular Formula
C8H7BrN2
Molecular Weight
211.060000
Exact Mass
209.979260
SMILES
C1=CC2=C(C=CN2)C(=C1N)Br
InChI
InChI=1S/C8H7BrN2/c9-8-5-3-4-11-7(5)2-1-6(8)10/h1-4,11H,10H2
InChIKey
SWHSDPBTUKCMCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
2
Molar refractivity
50.41
TPSA
41.81
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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