3,4-dihydroquinazolin-4-one

• ChemBase ID: 57798
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(=O)[nH]cnc1cccc2
• Canonical SMILES: O=c1[nH]cnc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
• InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: quinazolidin-4-one
• Synonyms: Quinazolin-4(3H)-one; 4-Quinazolinol; 4-Hydroxyquinazoline; 3,4-dihydroquinazolin-4-one; 4-喹唑酮; 4-羟基喹唑啉

Database IDs

• CAS Number: 491-36-1; 132305-20-5
• EC Number: 207-735-8
• MDL Number: MFCD00511302
• PubChem SID: 24895709; 162062561
• PubChem CID: 63112

CALCULATED PROPERTIES

• Acid pKa: 10.220003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7207639
• LogD (pH = 7.4): 0.7242346
• Log P: 0.7247418
• Molar Refractivity: 42.8994 cm^3
• Polarizability: 14.984944 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219 °C(lit.)
• Hydrophobicity(logP): 0.305

Safety Information

• Storage Warning: IRRITANT
• RTECS: VA2300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: mouse ... Parp2(11546)

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - H57807

Packaging
5, 25 g in glass bottle