CAS RN: 1777812-71-1
(1S)-1-(3,4-DIMETHYLPHENYL)PROPYLAMINE 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.20260313 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1777812-71-1
- Purity/Analytical Methods: >99.0%
1777812-71-1 / (1S)-1-(3,4-dimethylphenyl)propan-1-amine;hydrochloride
Basic Information
CAS
1777812-71-1
Multi CAS
No
Molecular Formula
C11H18ClN
Molecular Weight
199.720000
Exact Mass
199.112777
SMILES
CC[C@@H](C1=CC(=C(C=C1)C)C)N.Cl
InChI
InChI=1S/C11H17N.ClH/c1-4-11(12)10-6-5-8(2)9(3)7-10;/h5-7,11H,4,12H2,1-3H3;1H/t11-;/m0./s1
InChIKey
DHOYDEIOTDWSJT-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.38
TPSA
26.02
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3.14
Consensus LogP
3.01
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.71
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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