6-(4-nitrophenyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 41814
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: N1(Cc2c(nc(nc2)N)CC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ncc2c(n1)CCN(C2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16)
• InChIKey: FSQHKWCABLZPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-nitrophenyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(4-nitrophenyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine; 6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00180838
• PubChem SID: 162046577
• PubChem CID: 2764119

CALCULATED PROPERTIES

• Acid pKa: 16.71238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7308252
• LogD (pH = 7.4): 1.7416685
• Log P: 1.7418087
• Molar Refractivity: 76.4664 cm^3
• Polarizability: 27.026571 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 265 °C; 262-265°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%