Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1187830-44-9 / N'-methylethane-1,2-diamine;dihydrochloride
DTXSID10618731 | N~1~-Methylethane-1,2-diamine--hydrogen chloride (1/2) | RefChem:366101
Basic Information
CAS
1187830-44-9
Multi CAS
Yes
Molecular Formula
C3H12Cl2N2
Molecular Weight
147.040000
Exact Mass
146.037754
SMILES
CNCCN.Cl.Cl
InChI
InChI=1S/C3H10N2O.2ClH/c1-5-6-3-2-4;;/h5H,2-4H2,1H3;2*1H
InChIKey
LWTXPKQUOOOSDE-UHFFFAOYSA-N
Synonyms
DTXSID10618731
N~1~-Methylethane-1,2-diamine--hydrogen chloride (1/2)
RefChem:366101
DTXCID00569485
N1-Methylethane-1,2-diamine dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.48
TPSA
38.05
LogP / Solubility
WLOGP
0.01
XLogP3
0.01
Consensus LogP
0.01
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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