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CAS 155988-33-3 TRANS-2-BROMO-BETA-NITROSTYRENE 95 molecular structure lightbox
CAS RN: 155988-33-3

TRANS-2-BROMO-BETA-NITROSTYRENE 95

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS155988-33-3
  • Purity/Analytical Methods: >99.0%
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155988-33-3 / 1-bromo-2-[(E)-2-nitroethenyl]benzene

Standard CAS: 155988-33-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155988-33-3
Multi CAS
No
Molecular Formula
C8H6BrNO2
Molecular Weight
228.040000
Exact Mass
226.958190
SMILES
C1=CC=C(C(=C1)/C=C/[N+](=O)[O-])Br
InChI
InChI=1S/C8H6BrNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
InChIKey
QKFDNZXJABSGIO-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.17
TPSA
43.14

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.9
Consensus LogP
2.66
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.2

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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