11-methyl-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-amine hydrochloride

• ChemBase ID: 120914
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c12n(c3c(n1)cc(cc3)N)CCN(C2)C.Cl
• Canonical SMILES: CN1CCn2c(C1)nc1c2ccc(c1)N.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-14-4-5-15-10-3-2-8(12)6-9(10)13-11(15)7-14;/h2-3,6H,4-5,7,12H2,1H3;1H
• InChIKey: XWTAEJHDIYKVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine hydrochloride
• IUPAC Traditional name: 11-methyl-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine hydrochloride
• Synonyms: 2-methyl-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-amine hydrochloride

Database IDs

• PubChem SID: 162215267
• PubChem CID: 56762971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34483954
• LogD (pH = 7.4): 0.45780933
• Log P: 0.4972924
• Molar Refractivity: 60.4663 cm^3
• Polarizability: 23.881065 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl