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, 5g, 10g, 25g, 100g, 500g
- Available purity: >98%
- 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 | >98% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >98% | 5 In Stock | Beijing | Inquiry |
| 10g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >98% | 5 In Stock | Beijing | Inquiry |
| 100g | >98% | 4 In Stock | Beijing | Inquiry |
| 500g | >98% | 0 Out of Stock | Shanghai | Inquiry |
22061-78-5 / 2-bromo-3-methylphenol
Basic Information
CAS
22061-78-5
Multi CAS
No
Molecular Formula
C7H7BrO
Molecular Weight
187.030000
Exact Mass
185.968030
SMILES
CC1=C(C(=CC=C1)O)Br
InChI
InChI=1S/C7H7BrO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
InChIKey
HUGNLEZLTOVJLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.54
TPSA
20.23
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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