2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 149320
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)S
• Canonical SMILES: Sc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
• InChIKey: PUPFOFVEHDNUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-3H-quinazolin-4-one
• Synonyms: 2-Mercapto-4(3H)-quinazolinone; 2-巯基-4(3H)-喹唑酮

Database IDs

• CAS Number: 13906-09-7
• EC Number: 237-676-3
• MDL Number: MFCD00006885
• PubChem SID: 162243488; 24849776
• PubChem CID: 683940

CALCULATED PROPERTIES

• Acid pKa: 6.3744864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7136661
• LogD (pH = 7.4): 0.9444704
• Log P: 1.7603519
• Molar Refractivity: 50.6582 cm^3
• Polarizability: 18.07345 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C8H6N2OS

DETAILS

Sigma Aldrich - 158828

Packaging
10 g in poly bottle