6-(azepan-1-yl)pyridin-3-amine

• ChemBase ID: 48327
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1(N2CCCCCC2)ncc(N)cc1
• Canonical SMILES: Nc1ccc(nc1)N1CCCCCC1
• InChI: InChI=1S/C11H17N3/c12-10-5-6-11(13-9-10)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,12H2
• InChIKey: OZECTFWTIKJUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)pyridin-3-amine
• IUPAC Traditional name: 6-(azepan-1-yl)pyridin-3-amine
• Synonyms: 6-(1-Azepanyl)-3-pyridinamine

Database IDs

• CAS Number: 850040-18-5
• MDL Number: MFCD08700222
• PubChem SID: 162053090
• PubChem CID: 16771428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7737862
• LogD (pH = 7.4): 1.8129003
• Log P: 1.9240836
• Molar Refractivity: 60.0866 cm^3
• Polarizability: 22.030107 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false