CAS RN: 1224713-90-9
3,5-DIHYDROXY-4′-BROMOSTILBENE
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS1224713-90-9
- Purity/Analytical Methods: >99.0%
1224713-90-9 / 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
Basic Information
CAS
1224713-90-9
Multi CAS
No
Molecular Formula
C14H11BrO2
Molecular Weight
291.140000
Exact Mass
289.994240
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)Br
InChI
InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey
NCJVLKFAQIWASE-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.84
TPSA
40.46
LogP / Solubility
WLOGP
4.03
MLOGP
3.56
XLogP3
4.2
Consensus LogP
3.93
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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