2-chloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 248986
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(onc1C)c1cc(c(cc1)N)Cl
• Canonical SMILES: Cc1noc(n1)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C9H8ClN3O/c1-5-12-9(14-13-5)6-2-3-8(11)7(10)4-6/h2-4H,11H2,1H3
• InChIKey: HFKOIPBWEHJCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC Traditional name: 2-chloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• Synonyms: 2-chloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

Database IDs

• MDL Number: MFCD20296390
• PubChem SID: 164304896
• PubChem CID: 64319002

CALCULATED PROPERTIES

• Acid pKa: 18.73953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1404395
• LogD (pH = 7.4): 2.1404543
• Log P: 2.1404543
• Molar Refractivity: 65.9053 cm^3
• Polarizability: 20.516733 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%