1,3-diazinan-2-one

• ChemBase ID: 152308
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: C1CNC(=O)NC1
• Canonical SMILES: O=C1NCCCN1
• InChI: InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
• InChIKey: NQPJDJVGBDHCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinan-2-one
• IUPAC Traditional name: 1,3-diazinan-2-one
• Synonyms: 3,4,5,6-Tetrahydro-2(1H)-pyrimidinone; N,N′-Propyleneurea; N,N′-Trimethyleneurea; 1,3-diazinan-2-one; Tetrahydro-2(1H)-pyrimidinone; 3,4,5,6-四氢-2(1H)-嘧啶酮; 三亚甲基脲; 丙烯脲

Database IDs

• CAS Number: 1852-17-1
• EC Number: 217-443-2
• MDL Number: MFCD00014593
• Beilstein Number: 107758
• PubChem SID: 24889671; 162246453
• PubChem CID: 74615

CALCULATED PROPERTIES

• Acid pKa: 14.024288
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.028047
• LogD (pH = 7.4): -1.0280471
• Log P: -1.028047
• Molar Refractivity: 25.8324 cm^3
• Polarizability: 9.758851 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-267 °C(lit.); 264 - 266°C; 264-267 °C
• Flash Point: 158 °C; 316.4 °F
• Hydrophobicity(logP): -0.593

Safety Information

• RTECS: UW7539800
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ≥98.0%; 95%; 95+%
• Empirical Formula (Hill Notation): C4H8N2O

DETAILS

Sigma Aldrich - 92468

Packaging
50 g in poly bottle