2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 44713
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1c(nc(cc1NCCO)Cl)C
• Canonical SMILES: OCCNc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C7H10ClN3O/c1-5-10-6(8)4-7(11-5)9-2-3-12/h4,12H,2-3H2,1H3,(H,9,10,11)
• InChIKey: ZGGCITTWLSUFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethanol
• Synonyms: 2-[(6-Chloro-2-methyl-4-pyrimidinyl)amino]-1-ethanol

Database IDs

• CAS Number: 22177-97-5
• MDL Number: MFCD09972269
• PubChem SID: 162049476
• PubChem CID: 25918906

CALCULATED PROPERTIES

• Acid pKa: 15.58546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8868343
• LogD (pH = 7.4): 0.9031415
• Log P: 0.9033534
• Molar Refractivity: 50.0124 cm^3
• Polarizability: 17.75433 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%