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: 0.25g, 1g, 5g
- 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.
188862-35-3 / 5-(bromomethyl)-1-benzofuran
Basic Information
CAS
188862-35-3
Multi CAS
No
Molecular Formula
C9H7BrO
Molecular Weight
211.050000
Exact Mass
209.968030
SMILES
C1=CC2=C(C=CO2)C=C1CBr
InChI
InChI=1S/C9H7BrO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6H2
InChIKey
JRDOVDQMUHMTLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.85
TPSA
13.14
LogP / Solubility
WLOGP
3.33
MLOGP
2.93
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
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
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