(4-chlorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 246266
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: c1(nc(on1)C)C(c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1noc(n1)C)N.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c1-6-13-10(14-15-6)9(12)7-2-4-8(11)5-3-7;/h2-5,9H,12H2,1H3;1H
• InChIKey: QGCBLTQPAZVVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144267
• PubChem SID: 164302176
• PubChem CID: 71757932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53349257
• LogD (pH = 7.4): 1.9141742
• Log P: 2.0688872
• Molar Refractivity: 58.2616 cm^3
• Polarizability: 22.052692 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%