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

• ChemBase ID: 261012
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1occc1
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccco1
• InChI: InChI=1S/C11H9N3O/c12-7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-15-10/h1-6H,12H2,(H,13,14)
• InChIKey: VNTKPXBQPUSWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(furan-2-yl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(furan-2-yl)-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD01238347
• PubChem SID: 164316922
• PubChem CID: 744225

CALCULATED PROPERTIES

• Acid pKa: 11.0552225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2594672
• LogD (pH = 7.4): 1.5110027
• Log P: 1.515595
• Molar Refractivity: 67.1614 cm^3
• Polarizability: 22.941568 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%