3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 64661
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: [nH]1c(=O)c2c(nc1)CCNC2
• Canonical SMILES: O=c1[nH]cnc2c1CNCC2
• InChI: InChI=1S/C7H9N3O/c11-7-5-3-8-2-1-6(5)9-4-10-7/h4,8H,1-3H2,(H,9,10,11)
• InChIKey: XYYZKOFIMYHHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 193975-33-6; 756437-41-9
• MDL Number: MFCD08273930; MFCD09750160
• PubChem SID: 162030400
• PubChem CID: 13729002

CALCULATED PROPERTIES

• Acid pKa: 11.64217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.108869
• LogD (pH = 7.4): -2.4114313
• Log P: -1.6224327
• Molar Refractivity: 41.39 cm^3
• Polarizability: 15.405391 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%