Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
98204-12-7 / 2-(diethylamino)propanoic acid
Basic Information
CAS
98204-12-7
Multi CAS
Yes
Molecular Formula
C7H15NO2
Molecular Weight
145.200000
Exact Mass
145.110279
InChI
InChI=1S/C7H15NO2/c1-4-8(5-2)6(3)7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKey
YHZCTZGJKHNVQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.02
TPSA
40.54
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
-1.3
Consensus LogP
0.07
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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