2H,3H,4H,5H-pyrido[4,3-f][1,4]oxazepine dihydrochloride

• ChemBase ID: 249165
• Molecular Formular: C8H12Cl2N2O
• Molecular Mass: 223.09968
• Monoisotopic Mass: 222.03266837
• SMILES: c12c(OCCNC1)cncc2.Cl.Cl
• Canonical SMILES: C1COc2c(CN1)ccnc2.Cl.Cl
• InChI: InChI=1S/C8H10N2O.2ClH/c1-2-9-6-8-7(1)5-10-3-4-11-8;;/h1-2,6,10H,3-5H2;2*1H
• InChIKey: LCFQIEGSWJTQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H-pyrido[4,3-f][1,4]oxazepine dihydrochloride
• IUPAC Traditional name: 2H,3H,4H,5H-pyrido[4,3-f][1,4]oxazepine dihydrochloride
• Synonyms: 2H,3H,4H,5H-pyrido[4,3-f][1,4]oxazepine dihydrochloride

Database IDs

• PubChem SID: 164305075
• PubChem CID: 71758681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8117146
• LogD (pH = 7.4): -1.1342869
• Log P: -0.01527399
• Molar Refractivity: 41.6433 cm^3
• Polarizability: 16.4226 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%