7-(piperidin-1-yl)-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 25190
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c12c(non2)c(ccc1N1CCCCC1)N
• Canonical SMILES: Nc1ccc(c2c1non2)N1CCCCC1
• InChI: InChI=1S/C11H14N4O/c12-8-4-5-9(11-10(8)13-16-14-11)15-6-2-1-3-7-15/h4-5H,1-3,6-7,12H2
• InChIKey: LTNPOSGMLWWFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperidin-1-yl)-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-(piperidin-1-yl)-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-(piperidin-1-yl)benzo[c][1,2,5]oxadiazol-4-amine; 7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine

Database IDs

• CAS Number: 842964-23-2
• MDL Number: MFCD05668598
• PubChem SID: 160988497
• PubChem CID: 1095028

CALCULATED PROPERTIES

• Acid pKa: 18.590273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4525322
• LogD (pH = 7.4): 1.4527497
• Log P: 1.4527526
• Molar Refractivity: 63.4058 cm^3
• Polarizability: 23.713524 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false