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

• ChemBase ID: 48349
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(cc(ncn1)Cl)N(CCO)CC
• Canonical SMILES: OCCN(c1ncnc(c1)Cl)CC
• InChI: InChI=1S/C8H12ClN3O/c1-2-12(3-4-13)8-5-7(9)10-6-11-8/h5-6,13H,2-4H2,1H3
• InChIKey: NQUVZJXGCGLHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561817
• PubChem SID: 162053112
• PubChem CID: 53408844

CALCULATED PROPERTIES

• Acid pKa: 15.576605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2422491
• LogD (pH = 7.4): 1.2431531
• Log P: 1.2431647
• Molar Refractivity: 54.3714 cm^3
• Polarizability: 19.65143 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false