[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

• ChemBase ID: 34516
• Molecular Formular: C8H10ClN3OS
• Molecular Mass: 231.7025
• Monoisotopic Mass: 231.02331064
• SMILES: o1nc(nc1CN)Cc1cccs1.Cl
• Canonical SMILES: NCc1onc(n1)Cc1cccs1.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

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: [3-(Thien-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD12027100
• PubChem SID: 160997823
• PubChem CID: 46736961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29435804
• LogD (pH = 7.4): 1.1395912
• Log P: 1.3213613
• Molar Refractivity: 50.7107 cm^3
• Polarizability: 18.86558 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false