2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate

• ChemBase ID: 88677
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: [nH]1c(=O)[nH]c(=O)cc1C=O.O
• Canonical SMILES: O=Cc1cc(=O)[nH]c(=O)[nH]1.O
• InChI: InChI=1S/C5H4N2O3.H2O/c8-2-3-1-4(9)7-5(10)6-3;/h1-2H,(H2,6,7,9,10);1H2
• InChIKey: FFSRLRNGSZKHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate
• IUPAC Traditional name: 5-formyluracil hydrate
• Synonyms: 6-Formyluracil monohydrate; Uracil-6-carboxaldehyde monohydrate; 6-Formyluracil monohydrate 98%; 尿嘧啶-6-甲醛单水合物

Database IDs

• CAS Number: 36327-91-0
• MDL Number: MFCD03002359
• PubChem SID: 162075598
• PubChem CID: 2736500

CALCULATED PROPERTIES

• Acid pKa: 9.15609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3863755
• LogD (pH = 7.4): -1.3937434
• Log P: -1.3862808
• Molar Refractivity: 32.3492 cm^3
• Polarizability: 11.654792 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%