1-(pyrrolidin-2-ylmethyl)azepane dihydrochloride

• ChemBase ID: 48220
• Molecular Formular: C11H24Cl2N2
• Molecular Mass: 255.22766
• Monoisotopic Mass: 254.13165414
• SMILES: N1(CC2NCCC2)CCCCCC1.Cl.Cl
• Canonical SMILES: C1CCCN(CC1)CC1CCCN1.Cl.Cl
• InChI: InChI=1S/C11H22N2.2ClH/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11;;/h11-12H,1-10H2;2*1H
• InChIKey: FCRIDIJPRMDSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)azepane dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)azepane dihydrochloride
• Synonyms: 1-(2-Pyrrolidinylmethyl)azepane dihydrochloride

Database IDs

• MDL Number: MFCD13561760
• PubChem SID: 162052983
• PubChem CID: 53407952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6675777
• LogD (pH = 7.4): -1.5451536
• Log P: 1.5862653
• Molar Refractivity: 56.6667 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false