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: 0.25g, 0.1g, 1g, 5g, 10g
- 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 |
|---|---|---|---|---|
| 0.25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 1 In Stock | Shanghai | Inquiry |
197007-87-7 / (4-bromo-3-pyridinyl)methanol
Basic Information
CAS
197007-87-7
Multi CAS
No
Molecular Formula
C6H6BrNO
Molecular Weight
188.020000
Exact Mass
186.963280
SMILES
C1=CN=CC(=C1Br)CO
InChI
InChI=1S/C6H6BrNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2
InChIKey
DDZMBVCLSZAYOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.86
TPSA
33.12
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
0.7
Consensus LogP
1.07
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.92
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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