CAS RN: 1391439-16-9
(2R)-2-AMINO-2-(4-METHYLPHENYL)ETHAN-1-OL HYDROCHLORIDE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1391439-16-9
- Purity/Analytical Methods: >99.0%
1391439-16-9 / (2R)-2-amino-2-(4-methylphenyl)ethanol;hydrochloride
Basic Information
CAS
1391439-16-9
Multi CAS
No
Molecular Formula
C9H14ClNO
Molecular Weight
187.660000
Exact Mass
187.076392
SMILES
CC1=CC=C(C=C1)[C@H](CO)N.Cl
InChI
InChI=1S/C9H13NO.ClH/c1-7-2-4-8(5-3-7)9(10)6-11;/h2-5,9,11H,6,10H2,1H3;1H/t9-;/m0./s1
InChIKey
SXKKIUVSYPXHBT-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.44
TPSA
46.25
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.86
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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