11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride

• ChemBase ID: 125039
• Molecular Formular: C11H12ClN5O
• Molecular Mass: 265.69888
• Monoisotopic Mass: 265.07303771
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)CCN.Cl
• Canonical SMILES: NCCn1ccc2c(c1=O)cnc1n2ncc1.Cl
• InChI: InChI=1S/C11H11N5O.ClH/c12-3-6-15-5-2-9-8(11(15)17)7-13-10-1-4-14-16(9)10;/h1-2,4-5,7H,3,6,12H2;1H
• InChIKey: LSTSVZOCUIKOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride
• IUPAC Traditional name: 11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one hydrochloride
• Synonyms: 7-(2-aminoethyl)pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one hydrochloride

Database IDs

• PubChem SID: 162219392
• PubChem CID: 56723907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.553366
• LogD (pH = 7.4): -2.2380748
• Log P: -0.6493501
• Molar Refractivity: 73.8754 cm^3
• Polarizability: 23.242758 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl