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: 1g, 0.25g, 5g, 10g, 25g, 100g
- Available purity: >98%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 1 In Stock | Beijing | Inquiry |
| 10g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >98% | 1 In Stock | Beijing | Inquiry |
| 100g | >98% | 1 In Stock | Shenzhen | Inquiry |
161091-49-2 / 3-bromo-5,6-dimethylpyridin-2-amine
Basic Information
CAS
161091-49-2
Multi CAS
No
Molecular Formula
C7H9BrN2
Molecular Weight
201.060000
Exact Mass
199.994910
SMILES
CC1=CC(=C(N=C1C)N)Br
InChI
InChI=1S/C7H9BrN2/c1-4-3-6(8)7(9)10-5(4)2/h3H,1-2H3,(H2,9,10)
InChIKey
PZIWHEZMEJMJLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.82
TPSA
38.91
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2
Consensus LogP
1.95
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
