2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene hydrochloride

• ChemBase ID: 151189
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: c1ccc2c(c1)CCc1ccccc1NC2.Cl
• Canonical SMILES: c1ccc2c(c1)CNc1c(CC2)cccc1.Cl
• InChI: InChI=1S/C15H15N.ClH/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1;/h1-8,16H,9-11H2;1H
• InChIKey: UOKRHEQKLWSMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(16),4,6,8,12,14-hexaene hydrochloride
• IUPAC Traditional name: 2-azatricyclo[10.4.0.0^4,^9]hexadeca-1(16),4,6,8,12,14-hexaene hydrochloride
• Synonyms: 5,6,11,12-Tetrahydrodibenz[b,f]azocine hydrochloride; 5,6,11,12-四氢二苯并[b,f]氮杂环辛四烯 盐酸盐

Database IDs

• CAS Number: 80866-74-6
• EC Number: 279-577-8
• MDL Number: MFCD00012673
• PubChem SID: 162245346
• PubChem CID: 2724014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7263908
• LogD (pH = 7.4): 3.7335222
• Log P: 3.733614
• Molar Refractivity: 69.1446 cm^3
• Polarizability: 25.76786 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H15N · HCl

DETAILS

Sigma Aldrich - 187615

Application
A medicinal building block.