3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride

• ChemBase ID: 120893
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(noc1CCCN)C.Cl
• Canonical SMILES: Cc1nc(on1)CCCN.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-5-8-6(10-9-5)3-2-4-7;/h2-4,7H2,1H3;1H
• InChIKey: UICCPWNLOYUBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16817485
• PubChem SID: 162215246
• PubChem CID: 50988191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1236696
• LogD (pH = 7.4): -2.4701593
• Log P: 0.069226414
• Molar Refractivity: 38.5533 cm^3
• Polarizability: 14.205026 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.797

Product Information

• Purity: 95%
• Salt Data: HCl