4-(1,2-diazinane-1-carbonyl)aniline

• ChemBase ID: 44637
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(N1NCCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCCN1
• InChI: InChI=1S/C11H15N3O/c12-10-5-3-9(4-6-10)11(15)14-8-2-1-7-13-14/h3-6,13H,1-2,7-8,12H2
• InChIKey: BUCMPIYSGGLZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-diazinane-1-carbonyl)aniline
• IUPAC Traditional name: 4-(1,2-diazinane-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)[tetrahydro-1(2H)-pyridazinyl]-methanone; (4-aminophenyl)[tetrahydro-1(2H)-pyridazinyl]methanone

Database IDs

• MDL Number: MFCD11841030
• PubChem SID: 162049400
• PubChem CID: 36995553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5283742
• LogD (pH = 7.4): 0.55133444
• Log P: 0.5516341
• Molar Refractivity: 71.0861 cm^3
• Polarizability: 22.361612 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%