2-phenyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine dihydrochloride

• ChemBase ID: 257073
• Molecular Formular: C13H15Cl2N3
• Molecular Mass: 284.1843
• Monoisotopic Mass: 283.06430286
• SMILES: n1c(ncc2c1CCNC2)c1ccccc1.Cl.Cl
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CCNC2.Cl.Cl
• InChI: InChI=1S/C13H13N3.2ClH/c1-2-4-10(5-3-1)13-15-9-11-8-14-7-6-12(11)16-13;;/h1-5,9,14H,6-8H2;2*1H
• InChIKey: FMBZRDKZMRYBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine dihydrochloride
• IUPAC Traditional name: 2-phenyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine dihydrochloride
• Synonyms: 2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD11099573
• PubChem SID: 164312983
• PubChem CID: 42940681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8237539
• LogD (pH = 7.4): 0.8888516
• Log P: 2.029566
• Molar Refractivity: 74.1132 cm^3
• Polarizability: 25.089966 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%