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

• ChemBase ID: 244544
• Molecular Formular: C9H9Cl2N3O
• Molecular Mass: 246.09326
• Monoisotopic Mass: 245.01226728
• SMILES: c1(ncon1)C(c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1nocn1)N.Cl
• InChI: InChI=1S/C9H8ClN3O.ClH/c10-7-3-1-6(2-4-7)8(11)9-12-5-14-13-9;/h1-5,8H,11H2;1H
• InChIKey: HVXOTUBSQDSTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741212
• PubChem SID: 164300454
• PubChem CID: 71757534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31142867
• LogD (pH = 7.4): 1.6812208
• Log P: 1.831021
• Molar Refractivity: 53.8209 cm^3
• Polarizability: 20.297604 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%