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 | Beijing | Inquiry |
1033546-27-8 / 2-methyl-2-pyridin-2-ylpropanoic acid
2-Methyl-2-(pyridin-2-yl)propanoic acid | 2-Methyl-2-pyridin-2-ylpropanoic acid | a,a-dimethyl-2-Pyridineacetic acid
Basic Information
CAS
1033546-27-8
Multi CAS
Yes
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC(C)(C1=CC=CC=N1)C(=O)O
InChI
InChI=1S/C9H11NO2/c1-9(2,8(11)12)7-5-3-4-6-10-7/h3-6H,1-2H3,(H,11,12)
InChIKey
SSUAULNKNQTVOL-UHFFFAOYSA-N
Synonyms
2-Methyl-2-(pyridin-2-yl)propanoic acid
2-Methyl-2-pyridin-2-ylpropanoic acid
a,a-dimethyl-2-Pyridineacetic acid
MFCD16622240
2-methyl-2-(2-pyridyl)propanoic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.9
TPSA
50.19
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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