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, 5g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 4
- 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.
15451-32-8 / 1-bromo-4-but-3-enylbenzene
Basic Information
CAS
15451-32-8
Multi CAS
No
Molecular Formula
C10H11Br
Molecular Weight
211.100000
Exact Mass
210.004410
SMILES
C=CCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H11Br/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5-8H,1,3-4H2
InChIKey
QDNBBDYPPSSRTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
Molar refractivity
52.66
TPSA
0.0000
LogP / Solubility
WLOGP
3.57
MLOGP
3.14
XLogP3
4
Consensus LogP
3.57
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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