CAS RN: 2737-22-6
2,4,6-Tribromo-3-hydroxybenzaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTT3392
- Purity/Analytical Methods: >98.0%(GC)
2737-22-6 / 2,4,6-tribromo-3-hydroxybenzaldehyde
Basic Information
CAS
2737-22-6
Multi CAS
No
Molecular Formula
C7H3Br3O2
Molecular Weight
358.810000
Exact Mass
357.766270
InChI
InChI=1S/C7H3Br3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H
InChIKey
FAWOIFAFFUDNJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.59
TPSA
37.3
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
4.2
Consensus LogP
3.59
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
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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