CAS RN: 102494-89-3
2-diaMine dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260328 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS102494-89-3
- Purity/Analytical Methods: >99.0%
102494-89-3 / N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
N1-(2-Nitrobenzyl)ethane-1,2-diamine dihydrochloride | 2-diaMine dihydrochloride | MFCD22380370
Basic Information
CAS
102494-89-3
Multi CAS
No
Molecular Formula
C9H15Cl2N3O2
Molecular Weight
268.140000
Exact Mass
267.054132
SMILES
C1=CC=C(C(=C1)CNCCN)[N+](=O)[O-].Cl.Cl
InChI
InChI=1S/C9H13N3O2.2ClH/c10-5-6-11-7-8-3-1-2-4-9(8)12(13)14;;/h1-4,11H,5-7,10H2;2*1H
InChIKey
MTCUVYRXCYLJPP-UHFFFAOYSA-N
Synonyms
N1-(2-Nitrobenzyl)ethane-1,2-diamine dihydrochloride
2-diaMine dihydrochloride
MFCD22380370
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
N1-(2-NITROBENZYL)ETHANE-1,2-DIAMINE 2HCL
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.35
TPSA
81.19
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
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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