CAS RN: 1185294-88-5
(3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1185294-88-5
- Purity/Analytical Methods: >99.0%
1185294-88-5 / [3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
(3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride | MFCD12027100 | C8H10ClN3OS
Basic Information
CAS
1185294-88-5
Multi CAS
No
Molecular Formula
C8H10ClN3OS
Molecular Weight
231.700000
Exact Mass
231.023311
SMILES
C1=CSC(=C1)CC2=NOC(=N2)CN.Cl
InChI
InChI=1S/C8H9N3OS.ClH/c9-5-8-10-7(11-12-8)4-6-2-1-3-13-6;/h1-3H,4-5,9H2;1H
InChIKey
RNWJWSGRZSBNEP-UHFFFAOYSA-N
Synonyms
(3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
MFCD12027100
C8H10ClN3OS
[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.56
TPSA
64.94
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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