3-amino-2-ethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28418
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c(=O)c2c(nc1CC)cccc2)N
• Canonical SMILES: CCc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C10H11N3O/c1-2-9-12-8-6-4-3-5-7(8)10(14)13(9)11/h3-6H,2,11H2,1H3
• InChIKey: VAXBRNDGRQUZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-ethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-ethylquinazolin-4-one
• Synonyms: 3-amino-2-ethyl-3,4-dihydroquinazolin-4-one; 3-Amino-2-ethyl-4(3H)-quinazolinone; 3-Amino-2-ethylquinazolin-4(3H)-one; 3-氨基-2-乙基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 50547-51-8
• MDL Number: MFCD00191734
• PubChem SID: 160991725; 24864081
• PubChem CID: 577253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1757423
• LogD (pH = 7.4): 1.1774784
• Log P: 1.1775006
• Molar Refractivity: 56.5009 cm^3
• Polarizability: 20.089151 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H11N3O

DETAILS

Sigma Aldrich - 386324

Application
The N-acetoxy derivative is used for aziridination of alkenes1 and reacts with vinyl-silanes and -stannanes to yield silyl or stannyl-substituted aziridines.2