Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
1227601-88-8 / (3-bromo-5-fluoro-2-pyridinyl)methanol
Basic Information
CAS
1227601-88-8
Multi CAS
No
Molecular Formula
C6H5BrFNO
Molecular Weight
206.010000
Exact Mass
204.953850
SMILES
C1=C(C=NC(=C1Br)CO)F
InChI
InChI=1S/C6H5BrFNO/c7-5-1-4(8)2-9-6(5)3-10/h1-2,10H,3H2
InChIKey
GRPVJCOEUKZCJA-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
2
H-bond donors
1
Molar refractivity
37.82
TPSA
33.12
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
0.8
Consensus LogP
1.19
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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3-(BroMoMethyl)-2-(trifluoroMethyl)pyridine
- CAS RN: 1227602-81-4
- Product Code: SSC-026201
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