CAS RN: 2089378-72-1
2-Amino-2-(thiophen-2-yl)ethanol hydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: LINA902032
2089378-72-1 / 2-amino-2-thiophen-2-ylethanol;hydrochloride
Basic Information
CAS
2089378-72-1
Multi CAS
No
Molecular Formula
C6H10ClNOS
Molecular Weight
179.670000
Exact Mass
179.017163
SMILES
C1=CSC(=C1)C(CO)N.Cl
InChI
InChI=1S/C6H9NOS.ClH/c7-5(4-8)6-2-1-3-9-6;/h1-3,5,8H,4,7H2;1H
InChIKey
VNFCEMYUZWLGDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.58
TPSA
46.25
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.16
Consensus LogP
1.11
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.99
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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![CAS 77651-38-8 2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a887976.gif)
