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

• ChemBase ID: 49478
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1c(cc(nc1)Cl)NCCC(O)C
• Canonical SMILES: CC(CCNc1cc(Cl)ncn1)O
• InChI: InChI=1S/C8H12ClN3O/c1-6(13)2-3-10-8-4-7(9)11-5-12-8/h4-6,13H,2-3H2,1H3,(H,10,11,12)
• InChIKey: IWHJSEHTKRNODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyrimidin-4-yl)amino]butan-2-ol
• IUPAC Traditional name: 4-[(6-chloropyrimidin-4-yl)amino]butan-2-ol
• Synonyms: 4-[(6-Chloro-4-pyrimidinyl)amino]-2-butanol

Database IDs

• MDL Number: MFCD13562482
• PubChem SID: 162054241
• PubChem CID: 53409968

CALCULATED PROPERTIES

• Acid pKa: 15.622636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72620916
• LogD (pH = 7.4): 0.72760785
• Log P: 0.7276257
• Molar Refractivity: 54.6722 cm^3
• Polarizability: 19.651909 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false