CAS RN: 15071-34-8
(S)-2,3-Dimethylbutanoicacid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250324 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15071-34-8
- Purity/Analytical Methods: >99.0%
15071-34-8 / (2S)-2,3-dimethylbutanoic acid
Basic Information
CAS
15071-34-8
Multi CAS
No
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
C[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1
InChIKey
XFOASZQZPWEJAA-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.64
TPSA
37.3
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
1.6
Consensus LogP
1.38
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.46
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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