CAS RN: 27586-72-7
Cyclohexanemethanamine,a-methyl-, hydrochloride (1:1)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS27586-72-7
- Purity/Analytical Methods: >99.0%
27586-72-7 / 1-cyclohexylethanamine;hydrochloride
Basic Information
CAS
27586-72-7
Multi CAS
Yes
Molecular Formula
C8H18CLN
Molecular Weight
163.690000
Exact Mass
163.112777
InChI
InChI=1S/C8H17N.ClH/c1-7(9)8-5-3-2-4-6-8;/h7-8H,2-6,9H2,1H3;1H
InChIKey
SESCRFJUMZOXDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.47
TPSA
26.02
LogP / Solubility
WLOGP
2.34
MLOGP
2.05
XLogP3
2.34
Consensus LogP
2.24
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.06
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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