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CAS 515-25-3 BETONICINE molecular structure lightbox
CAS RN: 515-25-3

BETONICINE

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Batchno.20251101 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS515-25-3
  • Purity/Analytical Methods: >99.0%
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515-25-3 / (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

Standard CAS: 515-25-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
515-25-3
Multi CAS
Yes
Molecular Formula
C7H13NO3
Molecular Weight
159.180000
Exact Mass
159.089543
InChI
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey
MUNWAHDYFVYIKH-RITPCOANSA-N

Physical Properties

Melting Point
252 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.39
TPSA
60.36

LogP / Solubility

WLOGP
-2.05
MLOGP
-1.81
XLogP3
0.1
Consensus LogP
-1.25
Log S (ESOL)
0.53
Class (ESOL)
Highly soluble
Log S (Ali)
0.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
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)
-5.15

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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