CAS RN: 1357471-44-3
methanol:N’-naphthalen-1-ylethane-1,2-diamine:dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260201 | 200mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Chongqing | Inquiry |
- Product code: starshine_CAS1357471-44-3
- Purity/Analytical Methods: >99.0%
1357471-44-3 / methanol;N'-naphthalen-1-ylethane-1,2-diamine
Basic Information
CAS
1357471-44-3
Multi CAS
No
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
SMILES
CO.C1=CC=C2C(=C1)C=CC=C2NCCN
InChI
InChI=1S/C12H14N2.CH4O.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;1-2;;/h1-7,14H,8-9,13H2;2H,1H3;2*1H
InChIKey
YUMCJWVZLMGNTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
69.63
TPSA
58.28
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.82
Consensus LogP
1.75
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
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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