N-(furan-2-ylmethyl)pyridin-2-amine hydrochloride

• ChemBase ID: 257398
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(occc1)CNc1ncccc1.Cl
• Canonical SMILES: c1ccc(nc1)NCc1ccco1.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c1-2-6-11-10(5-1)12-8-9-4-3-7-13-9;/h1-7H,8H2,(H,11,12);1H
• InChIKey: GIXNCGIMDYQPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)pyridin-2-amine hydrochloride
• IUPAC Traditional name: N-(furan-2-ylmethyl)pyridin-2-amine hydrochloride
• Synonyms: N-(2-furylmethyl)pyridin-2-amine hydrochloride

Database IDs

• CAS Number: 46230-01-7
• MDL Number: MFCD11505419
• PubChem SID: 164313308
• PubChem CID: 42909649

CALCULATED PROPERTIES

• Acid pKa: 18.759123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6403098
• LogD (pH = 7.4): 1.549393
• Log P: 1.6075288
• Molar Refractivity: 51.4119 cm^3
• Polarizability: 18.86415 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%