CAS RN: 259214-56-7
Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, ethyl ester, hydrochloride (1:1), (1R,2S)-
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS259214-56-7
- Purity/Analytical Methods: >99.0%
259214-56-7 / ethyl 1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
Basic Information
CAS
259214-56-7
Multi CAS
No
Molecular Formula
C8H14ClNO2
Molecular Weight
191.650000
Exact Mass
191.071306
SMILES
CCOC(=O)C1(CC1C=C)N.Cl
InChI
InChI=1S/C8H13NO2.ClH/c1-3-6-5-8(6,9)7(10)11-4-2;/h3,6H,1,4-5,9H2,2H3;1H/t6-,8-;/m1./s1
InChIKey
RSBFMCGEQFBZBE-CIRBGYJCSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.1
TPSA
52.32
LogP / Solubility
WLOGP
0.87
MLOGP
0.77
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.27
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
2.5
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