CAS RN: 2006276-80-6
3-Hydroxy-2-(isopropylamino)-3-methylbutyric Acid
- Product code: SSC-094439
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: 1g
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2006276-80-6 / 3-hydroxy-3-methyl-2-(propan-2-ylamino)butanoic acid
Basic Information
CAS
2006276-80-6
Multi CAS
No
Molecular Formula
C8H17NO3
Molecular Weight
175.230000
Exact Mass
175.120843
SMILES
CC(C)NC(C(=O)O)C(C)(C)O
InChI
InChI=1S/C8H17NO3/c1-5(2)9-6(7(10)11)8(3,4)12/h5-6,9,12H,1-4H3,(H,10,11)
InChIKey
RZWAGMCLPMSQGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.99
TPSA
69.56
LogP / Solubility
WLOGP
0.21
MLOGP
0.18
XLogP3
-2.1
Consensus LogP
-0.57
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.64
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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