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, 1g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 3
- 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.
1782629-47-3 / 5-bromo-4-phenyl-1,3-thiazole-2-carbaldehyde
Basic Information
CAS
1782629-47-3
Multi CAS
No
Molecular Formula
C10H6BrNOS
Molecular Weight
268.130000
Exact Mass
266.935350
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)C=O)Br
InChI
InChI=1S/C10H6BrNOS/c11-10-9(12-8(6-13)14-10)7-4-2-1-3-5-7/h1-6H
InChIKey
QQLBTJKFLVUIFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.64
TPSA
29.96
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly 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)
-1.95
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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