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: 5g, 10g, 25g, 100g
- 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.
80-68-2 / 2-amino-3-hydroxybutanoic acid
Basic Information
CAS
80-68-2
Multi CAS
Yes
Molecular Formula
C4H9NO3
Molecular Weight
119.120000
Exact Mass
119.058243
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
InChIKey
AYFVYJQAPQTCCC-UHFFFAOYSA-N
Physical Properties
Physical Description
Hemihydrate: Solid; [Merck Index] White powder;
White crystalline powder; slight savoury aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.29
TPSA
83.55
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.08
XLogP3
-2.9
Consensus LogP
-1.73
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.34
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)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
