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

• ChemBase ID: 264164
• Molecular Formular: C12H14BrClN4
• Molecular Mass: 329.62336
• Monoisotopic Mass: 328.00903615
• SMILES: c1(c2c(ncn1)ccc(c2)Br)N1CCNCC1.Cl
• Canonical SMILES: Brc1ccc2c(c1)c(ncn2)N1CCNCC1.Cl
• InChI: InChI=1S/C12H13BrN4.ClH/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;1H
• InChIKey: KFSQHOHPFYTLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06446592
• PubChem SID: 164320074
• PubChem CID: 20982633

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

• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%