CAS RN: 1219455-77-2
3-Methyl-1-p-tolyl-butylamine hydrochloride
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.20250524 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1219455-77-2
- Purity/Analytical Methods: >99.0%
1219455-77-2 / 3-methyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
Basic Information
CAS
1219455-77-2
Multi CAS
No
Molecular Formula
C12H20ClN
Molecular Weight
213.750000
Exact Mass
213.128427
SMILES
CC1=CC=C(C=C1)C(CC(C)C)N.Cl
InChI
InChI=1S/C12H19N.ClH/c1-9(2)8-12(13)11-6-4-10(3)5-7-11;/h4-7,9,12H,8,13H2,1-3H3;1H
InChIKey
AMYZGAAKUNKRKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.81
TPSA
26.02
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.46
Consensus LogP
3.32
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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