3-[(5-bromopyrimidin-2-yl)amino]propan-1-ol

• ChemBase ID: 812600
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: C(CCNc1ncc(cn1)Br)O
• Canonical SMILES: OCCCNc1ncc(cn1)Br
• InChI: InChI=1S/C7H10BrN3O/c8-6-4-10-7(11-5-6)9-2-1-3-12/h4-5,12H,1-3H2,(H,9,10,11)
• InChIKey: PXSBDRBKIJASEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromopyrimidin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(5-bromopyrimidin-2-yl)amino]propan-1-ol
• Synonyms: 3-(5-BROMO-PYRIMIDIN-2-YLAMINO)-PROPAN-1-OL

CALCULATED PROPERTIES

• Acid pKa: 15.469591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33959517
• LogD (pH = 7.4): 0.33990598
• Log P: 0.33990997
• Molar Refractivity: 51.6426 cm^3
• Polarizability: 18.791029 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%