CAS RN: 115136-54-4
2-isobutoxy-6-methylaniline(WXC08958)
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.20250108 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115136-54-4
- Purity/Analytical Methods: >99.0%
115136-54-4 / 2-methyl-6-(2-methylpropoxy)aniline
2-Isobutoxy-6-methylaniline | 2-methyl-6-(2-methylpropoxy)aniline | MFCD12170056
Basic Information
CAS
115136-54-4
Multi CAS
No
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
SMILES
CC1=C(C(=CC=C1)OCC(C)C)N
InChI
InChI=1S/C11H17NO/c1-8(2)7-13-10-6-4-5-9(3)11(10)12/h4-6,8H,7,12H2,1-3H3
InChIKey
WFECKOIIFLSNQE-UHFFFAOYSA-N
Synonyms
2-Isobutoxy-6-methylaniline
2-methyl-6-(2-methylpropoxy)aniline
MFCD12170056
2-isobutoxy-6-methyl-aniline
2-Isobutoxy-6-methylphenylamine
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.92
TPSA
35.25
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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