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

• ChemBase ID: 120913
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: n1c2n(c3c1cc(cc3)N)CCOC2.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc1n2CCOC1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c11-7-1-2-9-8(5-7)12-10-6-14-4-3-13(9)10;/h1-2,5H,3-4,6,11H2;1H
• InChIKey: OMAJWWHIYIWGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine hydrochloride
• IUPAC Traditional name: 11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine hydrochloride
• Synonyms: 3,4-dihydro-1H-benzo[4,5]imidazo[2,1-c][1,4]oxazin-8-amine hydrochloride

Database IDs

• PubChem SID: 162215266
• PubChem CID: 56761889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19851959
• LogD (pH = 7.4): 0.41173694
• Log P: 0.43167236
• Molar Refractivity: 53.4907 cm^3
• Polarizability: 21.180693 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl