2-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene hydrochloride

• ChemBase ID: 245172
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c12c3NCCC2CCCc1ccc3.Cl
• Canonical SMILES: C1CC2CCNc3c2c(C1)ccc3.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11;/h2,5-6,10,13H,1,3-4,7-8H2;1H
• InChIKey: PAJOSBOWCZUHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),9,11-triene hydrochloride
• IUPAC Traditional name: 2-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),9,11-triene hydrochloride
• Synonyms: 2,3,3a,4,5,6-hexahydro-1H-perimidine hydrochloride

Database IDs

• MDL Number: MFCD23144025
• PubChem SID: 164301082
• PubChem CID: 71757659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6201553
• LogD (pH = 7.4): 2.7104814
• Log P: 2.7117643
• Molar Refractivity: 56.551 cm^3
• Polarizability: 20.928844 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.128

Product Information

• Purity: 95%