CAS RN: 16839-13-7
(4-Bromophenyl)phosphonic Acid
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: ICTB5015
- Purity/Analytical Methods: >98.0%(HPLC)
16839-13-7 / (4-bromophenyl)phosphonic acid
Basic Information
CAS
16839-13-7
Multi CAS
No
Molecular Formula
C6H6BrO3P
Molecular Weight
236.990000
Exact Mass
235.923790
SMILES
C1=CC(=CC=C1P(=O)(O)O)Br
InChI
InChI=1S/C6H6BrO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey
XDGIQCFWQNHSMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
45.82
TPSA
57.53
LogP / Solubility
WLOGP
1.25
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.28
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
