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

• ChemBase ID: 267656
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: c1(nc(on1)C)C(N)(C)C.Cl
• Canonical SMILES: Cc1onc(n1)C(N)(C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4-8-5(9-10-4)6(2,3)7;/h7H2,1-3H3;1H
• InChIKey: JFJLHTSIZAPZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547609
• PubChem SID: 164323566
• PubChem CID: 47003073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9939182
• LogD (pH = 7.4): -0.26771635
• Log P: 0.39758423
• Molar Refractivity: 38.3061 cm^3
• Polarizability: 14.278562 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.577

Product Information

• Purity: 95%