1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride

• ChemBase ID: 64659
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: [nH]1c(=O)c2c([nH]c1=O)CCNC2.Cl
• Canonical SMILES: O=c1[nH]c(=O)[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C7H9N3O2.ClH/c11-6-4-3-8-2-1-5(4)9-7(12)10-6;/h8H,1-3H2,(H2,9,10,11,12);1H
• InChIKey: KSZSWTZRQBKBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 1H,3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione hydrochloride
• Synonyms: 5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione hydrochloride

Database IDs

• CAS Number: 908010-94-6
• MDL Number: MFCD10699253
• PubChem SID: 162030398
• PubChem CID: 44118284

CALCULATED PROPERTIES

• Acid pKa: 9.975591
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.477283
• LogD (pH = 7.4): -2.8034003
• Log P: -1.8621528
• Molar Refractivity: 42.5001 cm^3
• Polarizability: 15.940933 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%