2-amino-1,4-dihydropyrimidin-4-one

• ChemBase ID: 290145
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: O=c1nc(N)[nH]cc1
• Canonical SMILES: Nc1nc(=O)cc[nH]1
• InChI: InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
• InChIKey: XQCZBXHVTFVIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: isocytosine
• Synonyms: 2-Aminopyrimidin-4(1H)-one; 2-Amino-4-hydroxypyrimidine; Isocytosine

Database IDs

• CAS Number: 108-53-2
• EC Number: 203-592-0
• MDL Number: MFCD00057557
• PubChem SID: 180675676
• PubChem CID: 66950

CALCULATED PROPERTIES

• Acid pKa: 13.029293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1265085
• LogD (pH = 7.4): -1.1264676
• Log P: -1.1264662
• Molar Refractivity: 27.9485 cm^3
• Polarizability: 10.264828 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A

Product Information

• Purity: 98%; 99%