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

• ChemBase ID: 289593
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: O=c1c2CNCCc2nc[nH]1.Cl
• Canonical SMILES: O=c1[nH]cnc2c1CNCC2.Cl
• InChI: InChI=1S/C7H9N3O.ClH/c11-7-5-3-8-2-1-6(5)9-4-10-7;/h4,8H,1-3H2,(H,9,10,11);1H
• InChIKey: BGMIFTJIUKQBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-79-0
• PubChem SID: 180675124
• PubChem CID: 45789768

CALCULATED PROPERTIES

• Acid pKa: 11.64217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1123533
• LogD (pH = 7.4): -2.4108098
• Log P: -1.3836051
• 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

Product Information

• Purity: 95+%