2-(chloromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 118303
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)
• InChIKey: KSLWZHWJFFDMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-3H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)quinazolin-4(3H)-one; 2-(Chloromethyl)-4(3H)-quinazolinone; 2-(氯甲基)-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 3817-05-8
• MDL Number: MFCD01927196
• PubChem SID: 162091184; 24882652
• PubChem CID: 818836

CALCULATED PROPERTIES

• Acid pKa: 9.64791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3103011
• LogD (pH = 7.4): 1.30867
• Log P: 1.3107843
• Molar Refractivity: 52.1431 cm^3
• Polarizability: 18.684961 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-253 °C(lit.)
• Partition Coefficient: 1.453

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H7ClN2O

DETAILS

Sigma Aldrich - 640581

Packaging
1, 5 g in glass bottle