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

• ChemBase ID: 236269
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1c(c2c(ccc(c2)Cl)N)onc1C1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)C1CCCC1)N
• InChI: InChI=1S/C13H14ClN3O/c14-9-5-6-11(15)10(7-9)13-16-12(17-18-13)8-3-1-2-4-8/h5-8H,1-4,15H2
• InChIKey: ZTUOEBCSFVHMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12876758
• PubChem SID: 164292179
• PubChem CID: 54939382

CALCULATED PROPERTIES

• Acid pKa: 19.369577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.696102
• LogD (pH = 7.4): 3.6961296
• Log P: 3.69613
• Molar Refractivity: 82.5065 cm^3
• Polarizability: 27.123215 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%