CAS RN: 83713-01-3
POLY(PROPYLENE OXIDE), MONOAMINE TERMINATED
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS83713-01-3
- Purity/Analytical Methods: >99.0%
83713-01-3 / 2-methyloxirane;1-(2-methyloxiran-2-yl)propan-2-amine
Basic Information
CAS
83713-01-3
Multi CAS
No
Molecular Formula
C9H19NO2
Molecular Weight
173.250000
Exact Mass
173.141579
InChI
InChI=1S/C6H13NO.C3H6O/c1-5(7)3-6(2)4-8-6;1-3-2-4-3/h5H,3-4,7H2,1-2H3;3H,2H2,1H3
InChIKey
IHRKWQBXFQBSOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.04
TPSA
51.08
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
0.92
Consensus LogP
0.88
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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