CAS RN: 2058231-92-6
(R)-2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID HCl
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2058231-92-6
- Purity/Analytical Methods: >99.0%
2058231-92-6 / (2R)-2-amino-3-(2-hydroxyphenyl)propanoic acid;hydrochloride
Basic Information
CAS
2058231-92-6
Multi CAS
No
Molecular Formula
C9H12ClNO3
Molecular Weight
217.650000
Exact Mass
217.050571
SMILES
C1=CC=C(C(=C1)C[C@H](C(=O)O)N)O.Cl
InChI
InChI=1S/C9H11NO3.ClH/c10-7(9(12)13)5-6-3-1-2-4-8(6)11;/h1-4,7,11H,5,10H2,(H,12,13);1H/t7-;/m1./s1
InChIKey
XLWQOLCVHZLDPW-OGFXRTJISA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
54.67
TPSA
83.55
LogP / Solubility
WLOGP
0.77
MLOGP
0.68
XLogP3
0.77
Consensus LogP
0.74
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
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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