4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine dihydrochloride

• ChemBase ID: 241561
• Molecular Formular: C11H18Cl2N4O
• Molecular Mass: 293.19282
• Monoisotopic Mass: 292.08576658
• SMILES: c1(nc2c(cn1)CNCC2)N1CCOCC1.Cl.Cl
• Canonical SMILES: O1CCN(CC1)c1ncc2c(n1)CCNC2.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c1-2-12-7-9-8-13-11(14-10(1)9)15-3-5-16-6-4-15;;/h8,12H,1-7H2;2*1H
• InChIKey: BUPFUXAIHPKWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine dihydrochloride
• IUPAC Traditional name: 4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine dihydrochloride
• Synonyms: 4-{5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}morpholine dihydrochloride

Database IDs

• MDL Number: MFCD22421901
• PubChem SID: 164297471
• PubChem CID: 71756816

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6122878
• LogD (pH = 7.4): -0.9665844
• Log P: 0.24612564
• Molar Refractivity: 62.1512 cm^3
• Polarizability: 23.258886 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.662

Product Information

• Purity: 95%