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CAS 766537-81-9 1-Ethyl-3-methylimidazolium (S)-2-aminopropionate molecular structure lightbox
CAS RN: 766537-81-9

1-Ethyl-3-methylimidazolium (S)-2-aminopropionate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251215 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS766537-81-9
  • Purity/Analytical Methods: >99.0%
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766537-81-9 / (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium

Standard CAS: 766537-81-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
766537-81-9
Multi CAS
Yes
Molecular Formula
C9H17N3O2
Molecular Weight
199.250000
Exact Mass
199.132077
InChI
InChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKey
NJYVKYFXBDKITN-WNQIDUERSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.94
TPSA
74.96

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.39
XLogP3
-1.58
Consensus LogP
-1.52
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.12
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.06

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

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