2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 44600
• Molecular Formular: C10H16ClN5O
• Molecular Mass: 257.71994
• Monoisotopic Mass: 257.10433784
• SMILES: n1c(N2CCN(CC2)CCO)cc(nc1N)Cl
• Canonical SMILES: OCCN1CCN(CC1)c1cc(Cl)nc(n1)N
• InChI: InChI=1S/C10H16ClN5O/c11-8-7-9(14-10(12)13-8)16-3-1-15(2-4-16)5-6-17/h7,17H,1-6H2,(H2,12,13,14)
• InChIKey: IMQBEKPAFPSBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2-Amino-6-chloro-4-pyrimidinyl)piperazino]-1-ethanol

Database IDs

• MDL Number: MFCD09972248
• PubChem SID: 162049363
• PubChem CID: 25918924

CALCULATED PROPERTIES

• Acid pKa: 15.526644
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0626966
• LogD (pH = 7.4): 0.39815912
• Log P: 0.58333635
• Molar Refractivity: 70.3193 cm^3
• Polarizability: 25.287098 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180 °C; 179-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%