3-amino-2-(propan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 139938
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: CC(C)c1nc2ccccc2c(=O)n1N
• Canonical SMILES: CC(c1nc2ccccc2c(=O)n1N)C
• InChI: InChI=1S/C11H13N3O/c1-7(2)10-13-9-6-4-3-5-8(9)11(15)14(10)12/h3-7H,12H2,1-2H3
• InChIKey: LCQQIOWBOMPHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(propan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-isopropylquinazolin-4-one
• Synonyms: 3-Amino-2-isopropyl-4(3H)-quinazolinone; 3-氨基-2-异丙基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 70589-51-4
• MDL Number: MFCD00274259
• PubChem SID: 24868256; 162234184
• PubChem CID: 5188211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.718561
• LogD (pH = 7.4): 1.7204627
• Log P: 1.7204869
• Molar Refractivity: 61.0754 cm^3
• Polarizability: 21.928434 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C11H13N3O

DETAILS

Sigma Aldrich - 450642

Packaging
5 g in glass bottle