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

• ChemBase ID: 64616
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c12c(=O)[nH]cnc1CNCC2.Cl
• Canonical SMILES: O=c1[nH]cnc2c1CCNC2.Cl
• InChI: InChI=1S/C7H9N3O.ClH/c11-7-5-1-2-8-3-6(5)9-4-10-7;/h4,8H,1-3H2,(H,9,10,11);1H
• InChIKey: IOZSZWUATWVTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171334-07-8
• MDL Number: MFCD09264090
• PubChem SID: 162030355
• PubChem CID: 44118272

CALCULATED PROPERTIES

• Acid pKa: 11.665617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7959223
• LogD (pH = 7.4): -2.0739348
• Log P: -1.1549038
• Molar Refractivity: 41.2796 cm^3
• Polarizability: 15.405391 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%