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CAS 13997-69-8 N-(4-bromophenyl)acrylamide molecular structure lightbox
CAS RN: 13997-69-8

N-(4-bromophenyl)acrylamide

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Batchno.20250903 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13997-69-8
  • Purity/Analytical Methods: >99.0%
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13997-69-8 / N-(4-bromophenyl)prop-2-enamide

Standard CAS: 13997-69-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13997-69-8
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
C=CC(=O)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)
InChIKey
ZSBLNRQSHLZWNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.97
TPSA
29.1

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.27

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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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