2-[(5-phenylpyrimidin-2-yl)amino]ethan-1-ol

• ChemBase ID: 310750
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(ncc(cn1)c1ccccc1)NCCO
• Canonical SMILES: OCCNc1ncc(cn1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c16-7-6-13-12-14-8-11(9-15-12)10-4-2-1-3-5-10/h1-5,8-9,16H,6-7H2,(H,13,14,15)
• InChIKey: CKAGPXAQHGUWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-phenylpyrimidin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-phenylpyrimidin-2-yl)amino]ethanol
• Synonyms: 2-[(5-phenyl-2-pyrimidinyl)amino]ethanol

Database IDs

• CAS Number: 298217-37-5
• MDL Number: MFCD00452636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1572601
• LogD (pH = 7.4): 1.1584083
• Log P: 1.158423
• Molar Refractivity: 64.2906 cm^3
• Polarizability: 24.942638 Å^3
• Polar Surface Area: 58.04 Å^2