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

• ChemBase ID: 57487
• Molecular Formular: C6H9ClN4O
• Molecular Mass: 188.61486
• Monoisotopic Mass: 188.04648861
• SMILES: n1c(nc(cc1NCCO)Cl)N
• Canonical SMILES: OCCNc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C6H9ClN4O/c7-4-3-5(9-1-2-12)11-6(8)10-4/h3,12H,1-2H2,(H3,8,9,10,11)
• InChIKey: HCFWGTJOPSZOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2846-77-7
• MDL Number: MFCD13188631
• PubChem SID: 162062250
• PubChem CID: 235898

CALCULATED PROPERTIES

• Acid pKa: 15.523565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.048383098
• LogD (pH = 7.4): 0.09870344
• Log P: 0.10095102
• Molar Refractivity: 50.0344 cm^3
• Polarizability: 17.174723 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false