CAS RN: 1416713-60-4
2-(Bromomethyl)-4-fluoropyridine Hydrobromide
- Product code: SSC-052198
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: 2
- 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.
1416713-60-4 / 2-(bromomethyl)-4-fluoropyridine;hydrobromide
Basic Information
CAS
1416713-60-4
Multi CAS
No
Molecular Formula
C6H6Br2FN
Molecular Weight
270.920000
Exact Mass
270.883050
SMILES
C1=CN=C(C=C1F)CBr.Br
InChI
InChI=1S/C6H5BrFN.BrH/c7-4-6-3-5(8)1-2-9-6;/h1-3H,4H2;1H
InChIKey
BNFKHYWFYPEUBO-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
1
H-bond donors
1
Molar refractivity
47.15
TPSA
12.89
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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