CAS RN: 2227804-07-9
(1S)-1-MESITYLETHANAMINE HCl
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.20260622 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2227804-07-9
- Purity/Analytical Methods: >99.0%
2227804-07-9 / (1S)-1-(2,4,6-trimethylphenyl)ethanamine;hydrochloride
Basic Information
CAS
2227804-07-9
Multi CAS
No
Molecular Formula
C11H18ClN
Molecular Weight
199.720000
Exact Mass
199.112777
SMILES
CC1=CC(=C(C(=C1)C)[C@H](C)N)C.Cl
InChI
InChI=1S/C11H17N.ClH/c1-7-5-8(2)11(10(4)12)9(3)6-7;/h5-6,10H,12H2,1-4H3;1H/t10-;/m0./s1
InChIKey
VFBGENMGPYITQS-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.5
TPSA
26.02
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.77
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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