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

• ChemBase ID: 30662
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c12c(non2)c(ccc1N1CCOCC1)N
• Canonical SMILES: Nc1ccc(c2c1non2)N1CCOCC1
• InChI: InChI=1S/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2
• InChIKey: LWCSTSZSZFUHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-Morpholin-4-yl-benzo[1,2,5]oxadiazol-4-ylamine

Database IDs

• MDL Number: MFCD03422529
• PubChem SID: 160993969
• PubChem CID: 1095027

CALCULATED PROPERTIES

• Acid pKa: 18.573015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3838376
• LogD (pH = 7.4): 0.38388535
• Log P: 0.38388595
• Molar Refractivity: 60.3383 cm^3
• Polarizability: 22.58422 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false