CAS RN: 5696-15-1
Butoxamine hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS5696-15-1
- Purity/Analytical Methods: >99.0%
5696-15-1 / 2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride
Basic Information
CAS
5696-15-1
Multi CAS
Yes
Molecular Formula
C15H26CLNO3
Molecular Weight
303.820000
Exact Mass
303.160121
InChI
InChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H
InChIKey
URPAECSKKQLCII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.1
TPSA
50.72
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
2.94
Consensus LogP
2.83
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS5697-56-3
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![CAS 5696-51-5 (5R,8R,9R,10S,13S,14S)-13-Methyldodecahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,4H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5696-51-5.gif)
