propyl({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine hydrochloride

• ChemBase ID: 237231
• Molecular Formular: C10H14ClN3OS
• Molecular Mass: 259.75566
• Monoisotopic Mass: 259.05461076
• SMILES: c1(nnc(o1)CNCCC)c1sccc1.Cl
• Canonical SMILES: CCCNCc1nnc(o1)c1cccs1.Cl
• InChI: InChI=1S/C10H13N3OS.ClH/c1-2-5-11-7-9-12-13-10(14-9)8-4-3-6-15-8;/h3-4,6,11H,2,5,7H2,1H3;1H
• InChIKey: SMJSAFYQRRKEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine hydrochloride
• IUPAC Traditional name: propyl({[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine hydrochloride
• Synonyms: N-[(5-thien-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD06688755
• PubChem SID: 164293141
• PubChem CID: 16248311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90526026
• LogD (pH = 7.4): 0.78585386
• Log P: 1.2674495
• Molar Refractivity: 70.8227 cm^3
• Polarizability: 23.295128 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%
• Salt Data: HCl