6-chloro-N-(furan-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 49695
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(NCc2occc2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCc1ccco1
• InChI: InChI=1S/C10H9ClN2O/c11-9-4-1-5-10(13-9)12-7-8-3-2-6-14-8/h1-6H,7H2,(H,12,13)
• InChIKey: IHDLXJVOVJWCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(furan-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(furan-2-ylmethyl)pyridin-2-amine
• Synonyms: N-(6-Chloro-2-pyridinyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD13562618
• PubChem SID: 162054458
• PubChem CID: 53410755

CALCULATED PROPERTIES

• Acid pKa: 18.20991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.431151
• LogD (pH = 7.4): 2.4317431
• Log P: 2.4317508
• Molar Refractivity: 57.278 cm^3
• Polarizability: 20.817955 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false