4-(piperazin-1-yl)quinazoline

• ChemBase ID: 35850
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c1(c2c(ncn1)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C12H14N4/c1-2-4-11-10(3-1)12(15-9-14-11)16-7-5-13-6-8-16/h1-4,9,13H,5-8H2
• InChIKey: KLTHGJYCURVMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)quinazoline
• IUPAC Traditional name: 4-(piperazin-1-yl)quinazoline
• Synonyms: 4-Piperazin-1-ylquinazoline

Database IDs

• CAS Number: 59215-41-7
• MDL Number: MFCD06600888
• PubChem SID: 160999157
• PubChem CID: 1858533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4141161
• LogD (pH = 7.4): 0.21831638
• Log P: 1.5916356
• Molar Refractivity: 64.298 cm^3
• Polarizability: 25.379057 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false