1-{5-amino-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one hydrochloride

• ChemBase ID: 11240
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: N1(c2cc(N)ccc2CCc2c1cccc2)C(=O)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)N(C(=O)C)c1ccccc1CC2.Cl
• InChI: InChI=1S/C16H16N2O.ClH/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18;/h2-5,8-10H,6-7,17H2,1H3;1H
• InChIKey: TYRYIFQMTMQOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-amino-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one hydrochloride; 1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{5-amino-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone hydrochloride; 1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone hydrochloride
• Synonyms: 1-(3-amino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone hydrochloride; 1-(3-Amino-10,11-dihydro-dibenzo[b,f]-azepin-5-yl)-ethanone hydrochloride

Database IDs

• MDL Number: MFCD01806579
• PubChem SID: 160974547
• PubChem CID: 2876206

CALCULATED PROPERTIES

• Acid pKa: 19.66469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4483438
• LogD (pH = 7.4): 2.4669294
• Log P: 2.4671717
• Molar Refractivity: 76.7951 cm^3
• Polarizability: 28.730696 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl