1-(3-aminophenyl)-1,3-diazinan-2-one

• ChemBase ID: 283910
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(C(=O)NCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1CCCNC1=O
• InChI: InChI=1S/C10H13N3O/c11-8-3-1-4-9(7-8)13-6-2-5-12-10(13)14/h1,3-4,7H,2,5-6,11H2,(H,12,14)
• InChIKey: OPIJUYDJXPTMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-1,3-diazinan-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)-1,3-diazinan-2-one
• Synonyms: 1-(3-aminophenyl)-1,3-diazinan-2-one

Database IDs

• MDL Number: MFCD16066287
• PubChem SID: 180669441
• PubChem CID: 54595790

CALCULATED PROPERTIES

• Acid pKa: 15.624819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.014086086
• LogD (pH = 7.4): 0.024526853
• Log P: 0.024661625
• Molar Refractivity: 55.2071 cm^3
• Polarizability: 20.4395 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.015

Product Information

• Purity: 95%