2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 124515
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(nc2c([nH]1)cc(N)cc2)C1OCCC1
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C1CCCO1
• InChI: InChI=1S/C11H13N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h3-4,6,10H,1-2,5,12H2,(H,13,14)
• InChIKey: WWXLYTYBWPHCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-amine; 2-(oxolan-2-yl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-amine; 2-(oxolan-2-yl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(oxolan-2-yl)-1H-1,3-benzodiazol-5-amine; 2-(tetrahydrofuran-2-yl)-1H-benzo[d]imidazol-6-amine

Database IDs

• MDL Number: MFCD03163234
• PubChem SID: 162218868
• PubChem CID: 4640507

CALCULATED PROPERTIES

• Acid pKa: 12.066285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29005533
• LogD (pH = 7.4): 0.97152054
• Log P: 0.997275
• Molar Refractivity: 57.8493 cm^3
• Polarizability: 23.106728 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%