2-(morpholin-4-ylmethyl)quinazoline-4-thiol

• ChemBase ID: 252459
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(c2c(nc1CN1CCOCC1)cccc2)S
• Canonical SMILES: Sc1nc(CN2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C13H15N3OS/c18-13-10-3-1-2-4-11(10)14-12(15-13)9-16-5-7-17-8-6-16/h1-4H,5-9H2,(H,14,15,18)
• InChIKey: QBYSPXSPXRIZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)quinazoline-4-thiol
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)quinazoline-4-thiol
• Synonyms: 2-(morpholin-4-ylmethyl)quinazoline-4-thiol

Database IDs

• MDL Number: MFCD08444331
• PubChem SID: 164308369
• PubChem CID: 16227228

CALCULATED PROPERTIES

• Acid pKa: 7.8985972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2140722
• LogD (pH = 7.4): 2.1294875
• Log P: 2.2446635
• Molar Refractivity: 74.2517 cm^3
• Polarizability: 29.819752 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%