[6-(azepan-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48572
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1(N2CCCCCC2)ncc(cc1)CN
• Canonical SMILES: NCc1ccc(nc1)N1CCCCCC1
• InChI: InChI=1S/C12H19N3/c13-9-11-5-6-12(14-10-11)15-7-3-1-2-4-8-15/h5-6,10H,1-4,7-9,13H2
• InChIKey: VAYROBVVUDIZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(azepan-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(azepan-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(azepan-1-yl)pyridin-3-yl]methanamine; [6-(1-Azepanyl)-3-pyridinyl]methanamine

Database IDs

• MDL Number: MFCD09045371
• PubChem SID: 162053335
• PubChem CID: 16773037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1207867
• LogD (pH = 7.4): 0.014488476
• Log P: 1.878778
• Molar Refractivity: 63.8596 cm^3
• Polarizability: 24.264439 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%