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CAS 2141975-31-5 1,4-Benzenedicarboxylic acid, 2,5-bis(2-methylpropoxy)-, 1,4-dihydrazide molecular structure lightbox
CAS RN: 2141975-31-5

1,4-Benzenedicarboxylic acid, 2,5-bis(2-methylpropoxy)-, 1,4-dihydrazide

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS2141975-31-5
  • Purity/Analytical Methods: >99.0%
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2141975-31-5 / 2,5-bis(2-methylpropoxy)benzene-1,4-dicarbohydrazide

Standard CAS: 2141975-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2141975-31-5
Multi CAS
No
Molecular Formula
C16H26N4O4
Molecular Weight
338.400000
Exact Mass
338.195405
SMILES
CC(C)COC1=CC(=C(C=C1C(=O)NN)OCC(C)C)C(=O)NN
InChI
InChI=1S/C16H26N4O4/c1-9(2)7-23-13-5-12(16(22)20-18)14(24-8-10(3)4)6-11(13)15(21)19-17/h5-6,9-10H,7-8,17-18H2,1-4H3,(H,19,21)(H,20,22)
InChIKey
ITENHYRRAXUPGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
90.42
TPSA
128.7

LogP / Solubility

WLOGP
0.96
MLOGP
0.86
XLogP3
1.6
Consensus LogP
1.14
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.1

Drug-likeness / Medicinal Chemistry

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

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