CAS RN: 15930-53-7
6-Bromopiperonal
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTB2332
- Purity/Analytical Methods: >97.0%(GC)
15930-53-7 / 6-bromo-1,3-benzodioxole-5-carbaldehyde
Basic Information
CAS
15930-53-7
Multi CAS
No
Molecular Formula
C8H5BrO3
Molecular Weight
229.030000
Exact Mass
227.942210
SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)Br
InChI
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKey
CSQUXTSIDQURDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.65
TPSA
35.53
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.7
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 (88.9%): 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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