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CAS 112225-87-3 1,2-DIBENZOYL-1-(T-BUTYL)HYDRAZINE molecular structure lightbox
CAS RN: 112225-87-3

1,2-DIBENZOYL-1-(T-BUTYL)HYDRAZINE

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Batchno.20250702 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112225-87-3
  • Purity/Analytical Methods: >99.0%
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112225-87-3 / N'-benzoyl-N'-tert-butylbenzohydrazide

1,2-Dibenzoyl-1-tert-butylhydrazine | N'-benzoyl-N-tert-butylbenzohydrazide | LA6UVC88VD

Standard CAS: 112225-87-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112225-87-3
Multi CAS
No
Molecular Formula
C18H20N2O2
Molecular Weight
296.400000
Exact Mass
296.152478
SMILES
CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)
InChIKey
NISLLQUWIJASOV-UHFFFAOYSA-N
Synonyms
1,2-Dibenzoyl-1-tert-butylhydrazine N'-benzoyl-N-tert-butylbenzohydrazide LA6UVC88VD Benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide 1,2-Dibenzoyl-1-(tert-butyl)hydrazine

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.27
TPSA
49.41

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
2.3
Consensus LogP
2.82
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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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