CAS RN: 2061996-45-8
(S)-2-Amino-2-(3-(methoxymethyl)phenyl)ethanol hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-45-8
- Purity/Analytical Methods: >99.0%
2061996-45-8 / (2S)-2-amino-2-[3-(methoxymethyl)phenyl]ethanol;hydrochloride
Basic Information
CAS
2061996-45-8
Multi CAS
No
Molecular Formula
C10H16ClNO2
Molecular Weight
217.690000
Exact Mass
217.086956
SMILES
COCC1=CC(=CC=C1)[C@@H](CO)N.Cl
InChI
InChI=1S/C10H15NO2.ClH/c1-13-7-8-3-2-4-9(5-8)10(11)6-12;/h2-5,10,12H,6-7,11H2,1H3;1H/t10-;/m1./s1
InChIKey
ILHVCMCBBBKUNY-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.42
TPSA
55.48
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.16
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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