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CAS 14401-56-0 1,4-Benzenedicarboximidamide,hydrochloride (1:2) molecular structure lightbox
CAS RN: 14401-56-0

1,4-Benzenedicarboximidamide,hydrochloride (1:2)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 100mg / 500mg / 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai, Chongqing, Hebei Inquiry
  • Product code: LINB887469
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14401-56-0 / benzene-1,4-dicarboximidamide;dihydrochloride

Standard CAS: 14401-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14401-56-0
Multi CAS
No
Molecular Formula
C8H12Cl2N4
Molecular Weight
235.110000
Exact Mass
234.043902
SMILES
C1=CC(=CC=C1C(=N)N)C(=N)N.Cl.Cl
InChI
InChI=1S/C8H10N4.2ClH/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H3,9,10)(H3,11,12);2*1H
InChIKey
XFIJMILWUMIXPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
4
Molar refractivity
62.97
TPSA
99.74

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-3.37

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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