1-amino-1,3-diazinan-2-one

• ChemBase ID: 247637
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: C1(=O)N(N)CCCN1
• Canonical SMILES: O=C1NCCCN1N
• InChI: InChI=1S/C4H9N3O/c5-7-3-1-2-6-4(7)8/h1-3,5H2,(H,6,8)
• InChIKey: HTSXUSHBMJIFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1,3-diazinan-2-one
• IUPAC Traditional name: 1-amino-1,3-diazinan-2-one
• Synonyms: 1-amino-1,3-diazinan-2-one

Database IDs

• PubChem SID: 164303547
• PubChem CID: 19847999

CALCULATED PROPERTIES

• Acid pKa: 13.928198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3302636
• LogD (pH = 7.4): -1.3245955
• Log P: -1.3245226
• Molar Refractivity: 30.3165 cm^3
• Polarizability: 11.19365 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.078

Product Information

• Purity: 95%