CAS RN: 189440-33-3
1,2-Ethanediamine, N,N-bis(2-pyridinylmethyl)-
- Product code: SSC-088573
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 | Hong Kong | Inquiry |
189440-33-3 / N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
Basic Information
CAS
189440-33-3
Multi CAS
No
Molecular Formula
C14H18N4
Molecular Weight
242.320000
Exact Mass
242.153147
SMILES
C1=CC=NC(=C1)CN(CCN)CC2=CC=CC=N2
InChI
InChI=1S/C14H18N4/c15-7-10-18(11-13-5-1-3-8-16-13)12-14-6-2-4-9-17-14/h1-6,8-9H,7,10-12,15H2
InChIKey
PLMFCAGWTCKBCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.64
TPSA
55.04
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
0.2
Consensus LogP
0.97
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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