CAS RN: 113479-11-1
3-(Benzylamino)-3-methylbutanoic Acid
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.20250317 | 1g / 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-013594
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: 0.25g, 1g, 5g, 10g, 25g, 100g, 1000g
- Available purity: >97%
- Inventory rows with stock: 12
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 5 In Stock | Shanghai | Inquiry |
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Beijing | Inquiry |
| 10g | -- | 5 In Stock | Beijing | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | -- | 3 In Stock | Shanghai | Inquiry |
| 100g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 1000g | -- | 0 Out of Stock | Hong Kong | Inquiry |
113479-11-1 / 3-(benzylamino)-3-methylbutanoic acid
3-(Benzylamino)-3-methylbutanoic Acid | DTXSID50456593 | RefChem:275111
Basic Information
CAS
113479-11-1
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
CC(C)(CC(=O)O)NCC1=CC=CC=C1
InChI
InChI=1S/C12H17NO2/c1-12(2,8-11(14)15)13-9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKey
DHXNGBMVPJHMBV-UHFFFAOYSA-N
Synonyms
3-(Benzylamino)-3-methylbutanoic Acid
DTXSID50456593
RefChem:275111
DTXCID80407412
Butanoic acid, 3-methyl-3-[(phenylmethyl)amino]-
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.61
TPSA
49.33
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
-0.9
Consensus LogP
0.97
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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