[5-(pyridin-3-yl)furan-2-yl]methanamine

• ChemBase ID: 5262
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1ccncc1c1ccc(o1)CN
• Canonical SMILES: NCc1ccc(o1)c1cccnc1
• InChI: InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
• InChIKey: LENAVORGWBTPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyridin-3-yl)furan-2-yl]methanamine
• IUPAC Traditional name: [5-(pyridin-3-yl)furan-2-yl]methanamine
• Synonyms: (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

Database IDs

• PubChem SID: 160968691; 99444092
• PubChem CID: 11332763

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9448566
• LogD (pH = 7.4): -0.2371366
• Log P: 0.50881493
• Molar Refractivity: 49.7791 cm^3
• Polarizability: 20.644367 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.04
• LOG S: -2.0
• Solubility (Water): 1.76e+00 g/l

DETAILS

DrugBank - DB07621

Drug information: experimental