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CAS 14331-27-2 N’-acetylbenzohydrazide molecular structure lightbox
CAS RN: 14331-27-2

N’-acetylbenzohydrazide

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Batchno.20260330 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS14331-27-2
  • Purity/Analytical Methods: >99.0%
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14331-27-2 / N'-acetylbenzohydrazide

Standard CAS: 14331-27-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14331-27-2
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC(=O)NNC(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H10N2O2/c1-7(12)10-11-9(13)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)(H,11,13)
InChIKey
HKKJKNLQLTWYES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.72
TPSA
58.2

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
XLogP3
0.1
Consensus LogP
0.33
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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