CAS RN: 2682097-49-8
INDEX NAME NOT YET ASSIGNED
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2682097-49-8
- Purity/Analytical Methods: >99.0%
2682097-49-8 / [(2S)-1-methylazetidin-2-yl]methanamine;dihydrochloride
Basic Information
CAS
2682097-49-8
Multi CAS
No
Molecular Formula
C5H14Cl2N2
Molecular Weight
173.080000
Exact Mass
172.053404
SMILES
CN1CC[C@H]1CN.Cl.Cl
InChI
InChI=1S/C5H12N2.2ClH/c1-7-3-2-5(7)4-6;;/h5H,2-4,6H2,1H3;2*1H/t5-;;/m0../s1
InChIKey
BEKGRKDURJSZLD-XRIGFGBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.59
TPSA
29.26
LogP / Solubility
WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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