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CAS 112076-60-5 7-((N-4-aminobutyl)-N-ethyl)aminonaphthalene-1,2-dicarboxylic acid hydrazide molecular structure lightbox
CAS RN: 112076-60-5

7-((N-4-aminobutyl)-N-ethyl)aminonaphthalene-1,2-dicarboxylic acid hydrazide

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Batchno.20251012 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS112076-60-5
  • Purity/Analytical Methods: >99.0%
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112076-60-5 / 7-[4-aminobutyl(ethyl)amino]naphthalene-1,2-dicarbohydrazide

7-((N-4-Aminobutyl)-N-ethyl)aminonaphthalene-1,2-dicarboxylic acid hydrazide | 7-Abenh | DTXSID30149855

Standard CAS: 112076-60-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112076-60-5
Multi CAS
Yes
Molecular Formula
C18H26N6O2
Molecular Weight
358.400000
Exact Mass
358.211724
SMILES
CCN(CCCCN)C1=CC2=C(C=C1)C=CC(=C2C(=O)NN)C(=O)NN
InChI
InChI=1S/C18H26N6O2/c1-2-24(10-4-3-9-19)13-7-5-12-6-8-14(17(25)22-20)16(15(12)11-13)18(26)23-21/h5-8,11H,2-4,9-10,19-21H2,1H3,(H,22,25)(H,23,26)
InChIKey
DVCJYISTWRMEPJ-UHFFFAOYSA-N
Synonyms
7-((N-4-Aminobutyl)-N-ethyl)aminonaphthalene-1,2-dicarboxylic acid hydrazide 7-Abenh DTXSID30149855 RefChem:105634 DTXCID6072346

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
5
Molar refractivity
103.43
TPSA
139.5

LogP / Solubility

WLOGP
0.61
MLOGP
0.56
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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