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: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 1
- 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.
1227599-50-9 / (6-bromo-5-fluoro-2-pyridinyl)methanol
Basic Information
CAS
1227599-50-9
Multi CAS
No
Molecular Formula
C6H5BrFNO
Molecular Weight
206.010000
Exact Mass
204.953850
SMILES
C1=CC(=C(N=C1CO)Br)F
InChI
InChI=1S/C6H5BrFNO/c7-6-5(8)2-1-4(3-10)9-6/h1-2,10H,3H2
InChIKey
ATSGNNIRLDMOAN-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
1.1
Consensus LogP
1.29
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
