6-bromo-4-(piperazin-1-yl)quinazoline

• ChemBase ID: 264691
• Molecular Formular: C12H13BrN4
• Molecular Mass: 293.16242
• Monoisotopic Mass: 292.03235844
• SMILES: c1(c2c(ncn1)ccc(c2)Br)N1CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)c(ncn2)N1CCNCC1
• InChI: InChI=1S/C12H13BrN4/c13-9-1-2-11-10(7-9)12(16-8-15-11)17-5-3-14-4-6-17/h1-2,7-8,14H,3-6H2
• InChIKey: YKLUQABTYJZQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(piperazin-1-yl)quinazoline
• IUPAC Traditional name: 6-bromo-4-(piperazin-1-yl)quinazoline
• Synonyms: 6-bromo-4-(piperazin-1-yl)quinazoline

Database IDs

• MDL Number: MFCD11098969
• PubChem SID: 164320601
• PubChem CID: 7137844

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5945876
• LogD (pH = 7.4): 0.9920758
• Log P: 2.3603883
• Molar Refractivity: 71.9208 cm^3
• Polarizability: 28.04632 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%