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

• ChemBase ID: 49375
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1c(cc(nc1)Cl)NCCO
• Canonical SMILES: OCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C6H8ClN3O/c7-5-3-6(8-1-2-11)10-4-9-5/h3-4,11H,1-2H2,(H,8,9,10)
• InChIKey: STVWPKJSUOPUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22177-94-2
• MDL Number: MFCD03672827
• PubChem SID: 162054138
• PubChem CID: 1840857

CALCULATED PROPERTIES

• Acid pKa: 15.585075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24974072
• LogD (pH = 7.4): 0.25107393
• Log P: 0.25109094
• Molar Refractivity: 45.388 cm^3
• Polarizability: 16.004753 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false