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CAS 14579-97-6 N’-(4-Bromophenyl)acetohydrazide molecular structure lightbox
CAS RN: 14579-97-6

N’-(4-Bromophenyl)acetohydrazide

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251209 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINN891512
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14579-97-6 / N'-(4-bromophenyl)acetohydrazide

Standard CAS: 14579-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14579-97-6
Multi CAS
No
Molecular Formula
C8H9BrN2O
Molecular Weight
229.070000
Exact Mass
227.989830
SMILES
CC(=O)NNC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H9BrN2O/c1-6(12)10-11-8-4-2-7(9)3-5-8/h2-5,11H,1H3,(H,10,12)
InChIKey
TXIZEHFTRRBEMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.58
TPSA
41.13

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.76

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

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