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, 0.1g, 0.25g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 5
- 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 | ≥97% | 2 In Stock | Beijing | Inquiry |
| 0.1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥97% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 1g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1417644-40-6 / 2-bromo-5-methoxypyridin-4-amine
Basic Information
CAS
1417644-40-6
Multi CAS
No
Molecular Formula
C6H7BrN2O
Molecular Weight
203.040000
Exact Mass
201.974180
SMILES
COC1=CN=C(C=C1N)Br
InChI
InChI=1S/C6H7BrN2O/c1-10-5-3-9-6(7)2-4(5)8/h2-3H,1H3,(H2,8,9)
InChIKey
ZMXFLZUNHINXLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.9
TPSA
48.14
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.94
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
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, and P501
