1-(pyrrolidin-3-yl)azepane dihydrochloride

• ChemBase ID: 48048
• Molecular Formular: C10H22Cl2N2
• Molecular Mass: 241.20108
• Monoisotopic Mass: 240.11600407
• SMILES: N1(C2CCNC2)CCCCCC1.Cl.Cl
• Canonical SMILES: C1CCCN(CC1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH/c1-2-4-8-12(7-3-1)10-5-6-11-9-10;;/h10-11H,1-9H2;2*1H
• InChIKey: MKGWDHPXESPFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)azepane dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)azepane dihydrochloride
• Synonyms: 1-(3-Pyrrolidinyl)azepane dihydrochloride

Database IDs

• MDL Number: MFCD13561593
• PubChem SID: 162052811
• PubChem CID: 53407974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9323087
• LogD (pH = 7.4): -1.9911991
• Log P: 1.0689027
• Molar Refractivity: 52.0221 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false