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CAS 61789-40-0 Cocamidopropyl betaine molecular structure lightbox
CAS RN: 61789-40-0

Cocamidopropyl betaine

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7 package records7 with current stock2 grade groups
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Batchno.20250617 100g In stock Shanghai Inquiry
Batchno.20250412 1kg In stock Shanghai Inquiry
Batchno.20251217 500g In stock Shanghai Inquiry
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Batchno.20250828 100g In stock Inquiry
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  • Product code: starshine_CAS61789-40-0
  • Purity/Analytical Methods: >99.0%
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61789-40-0 / 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate

Standard CAS: 61789-40-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
61789-40-0
Multi CAS
Yes
Molecular Formula
C19H38N2O3
Molecular Weight
342.500000
Exact Mass
342.288243
InChI
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
InChIKey
MRUAUOIMASANKQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid; Other Solid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.32
TPSA
69.23

LogP / Solubility

WLOGP
2.24
MLOGP
1.99
XLogP3
5.4
Consensus LogP
3.21
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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