Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g, 500g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
590-46-5 / carboxymethyl(trimethyl)azanium chloride
Basic Information
CAS
590-46-5
Multi CAS
Yes
Molecular Formula
C5H12CLNO2
Molecular Weight
153.610000
Exact Mass
153.055656
InChI
InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
InChIKey
HOPSCVCBEOCPJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
30.54
TPSA
37.3
LogP / Solubility
WLOGP
-3.22
MLOGP
-2.84
XLogP3
-3.22
Consensus LogP
-3.09
Log S (ESOL)
1.37
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.77
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)
-5.94
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
1.5
