3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 151145
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: CN1Cc2ccccc2NC1=O
• Canonical SMILES: O=C1Nc2ccccc2CN1C
• InChI: InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)
• InChIKey: GINUUQLRYXHAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 3-methyl-1,4-dihydroquinazolin-2-one
• Synonyms: 3,4-Dihydro-3-methyl-2(1H)-quinazolinone; 3,4-二氢-3-甲基-2(1H)-喹唑啉酮

Database IDs

• CAS Number: 24365-65-9
• MDL Number: MFCD00192043
• PubChem SID: 24866240; 162245303
• PubChem CID: 3846558

CALCULATED PROPERTIES

• Acid pKa: 12.947821
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0759901
• LogD (pH = 7.4): 1.0759889
• Log P: 1.0759901
• Molar Refractivity: 47.9457 cm^3
• Polarizability: 17.449903 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203 °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): C9H10N2O

DETAILS

Sigma Aldrich - 418773

Packaging
50 g in poly bottle