1-{furo[3,2-c]pyridin-4-yl}-1,4-diazepane

• ChemBase ID: 77279
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: N1(c2nccc3c2cco3)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C12H15N3O/c1-4-13-6-8-15(7-1)12-10-3-9-16-11(10)2-5-14-12/h2-3,5,9,13H,1,4,6-8H2
• InChIKey: JGVLLHBTSVQMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{furo[3,2-c]pyridin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{furo[3,2-c]pyridin-4-yl}-1,4-diazepane
• Synonyms: 1-(Furo[3,2-c]pyridin-4-yl)-1,4-diazepane; 4-(1,4-Diazepan-1-yl)furo[3,2-c]pyridine; 1-(Furo[3,2-c]pyridin-4-yl)homopiperazine

Database IDs

• CAS Number: 845885-87-2
• MDL Number: MFCD06658987
• PubChem SID: 162042152
• PubChem CID: 2794809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0460286
• LogD (pH = 7.4): -0.9934281
• Log P: 1.1412295
• Molar Refractivity: 63.1051 cm^3
• Polarizability: 24.963585 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful