CAS RN: 772-33-8
2-Hydroxy-5-nitrobenzyl Bromide
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
- Product code: ICTH0601
- Purity/Analytical Methods: >95.0%(T)(HPLC)
772-33-8 / 2-(bromomethyl)-4-nitrophenol
Basic Information
CAS
772-33-8
Multi CAS
No
Molecular Formula
BC7H6O3Rn
Molecular Weight
232.030000
Exact Mass
230.953110
InChI
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey
KFDPCYZHENQOBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.39
TPSA
63.37
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.58
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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- Product Code: ICTH0495
- Purity/Analytical method: >98.0%(T)(HPLC)
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