CAS RN: 7361-31-1
Methyl 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINM896767
7361-31-1 / methyl (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate;methyl (2R)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate;dihydrochloride
Basic Information
CAS
7361-31-1
Multi CAS
Yes
Molecular Formula
C22H32CL2N2O6
Molecular Weight
491.400000
Exact Mass
490.163742
InChI
InChI=1S/2C11H15NO3.2ClH/c2*1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8;;/h2*3-6,13H,7,12H2,1-2H3;2*1H/t2*11-;;/m10../s1
InChIKey
LBSDGCNTBFGZKY-VPLDNDRNSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
127.33
TPSA
145.1
LogP / Solubility
WLOGP
2.49
MLOGP
2.23
XLogP3
2.49
Consensus LogP
2.4
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
