4-amino-5H,8H-pyrido[2,3-d]pyrimidin-5-one

• ChemBase ID: 40300
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c12c(ncnc1N)[nH]ccc2=O
• Canonical SMILES: O=c1cc[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C7H6N4O/c8-6-5-4(12)1-2-9-7(5)11-3-10-6/h1-3H,(H3,8,9,10,11,12)
• InChIKey: BGXMRRHONOWTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5H,8H-pyrido[2,3-d]pyrimidin-5-one
• IUPAC Traditional name: 4-amino-8H-pyrido[2,3-d]pyrimidin-5-one
• Synonyms: 4-Aminopyrido[2,3-d]pyrimidin-5(8H)-one

Database IDs

• CAS Number: 306960-30-5
• MDL Number: MFCD03001194
• PubChem SID: 162045063
• PubChem CID: 5706788

CALCULATED PROPERTIES

• Acid pKa: 9.366429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93515766
• LogD (pH = 7.4): 1.0302972
• Log P: 1.0364087
• Molar Refractivity: 47.0104 cm^3
• Polarizability: 15.473466 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C; 300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%