6-chloro-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233160
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Cl)S)CC=C
• Canonical SMILES: Sc1nc2ccc(cc2c(=O)n1CC=C)Cl
• InChI: InChI=1S/C11H9ClN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h2-4,6H,1,5H2,(H,13,16)
• InChIKey: FZJBOYPXMWSKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-3-(prop-2-en-1-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-allyl-6-chloro-2-mercaptoquinazolin-4(3H)-one

Database IDs

• CAS Number: 49782-31-2
• MDL Number: MFCD02650973
• PubChem SID: 164289070
• PubChem CID: 2452091

CALCULATED PROPERTIES

• Acid pKa: 6.2095437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2492583
• LogD (pH = 7.4): 2.4278321
• Log P: 3.3193226
• Molar Refractivity: 69.5224 cm^3
• Polarizability: 25.23471 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%