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CAS 1337879-50-1 2-diaMine trihydrochloride molecular structure lightbox
CAS RN: 1337879-50-1

2-diaMine trihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1337879-50-1
  • Purity/Analytical Methods: >99.0%
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1337879-50-1 / N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine;trihydrochloride

Standard CAS: 1337879-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337879-50-1
Multi CAS
No
Molecular Formula
C8H19Cl3N4
Molecular Weight
277.600000
Exact Mass
276.067530
SMILES
CC1=C(C(=NN1)C)CNCCN.Cl.Cl.Cl
InChI
InChI=1S/C8H16N4.3ClH/c1-6-8(5-10-4-3-9)7(2)12-11-6;;;/h10H,3-5,9H2,1-2H3,(H,11,12);3*1H
InChIKey
IUIGEALBBHCFLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.57
TPSA
66.73

LogP / Solubility

WLOGP
1.34
MLOGP
1.19
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

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

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