CAS RN: 1864013-97-7
1-(3-methoxyphenyl)pentan-1-amine 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.20260125 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1864013-97-7
- Purity/Analytical Methods: >99.0%
1864013-97-7 / 1-(3-methoxyphenyl)pentan-1-amine;hydrochloride
Basic Information
CAS
1864013-97-7
Multi CAS
No
Molecular Formula
C12H20ClNO
Molecular Weight
229.740000
Exact Mass
229.123342
SMILES
CCCCC(C1=CC(=CC=C1)OC)N.Cl
InChI
InChI=1S/C12H19NO.ClH/c1-3-4-8-12(13)10-6-5-7-11(9-10)14-2;/h5-7,9,12H,3-4,8,13H2,1-2H3;1H
InChIKey
KGSYAMLHPILSSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.7
TPSA
35.25
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
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)
-1.77
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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