3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol

• ChemBase ID: 89022
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1=C(c2cc(ccc2)O)NCCC1
• Canonical SMILES: Oc1cccc(c1)C1=NCCCN1
• InChI: InChI=1S/C10H12N2O/c13-9-4-1-3-8(7-9)10-11-5-2-6-12-10/h1,3-4,7,13H,2,5-6H2,(H,11,12)
• InChIKey: XVTZMKHBKGYOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
• IUPAC Traditional name: 3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
• Synonyms: 3-(1,4,5,6-Tetrahydro-pyrimidin-2-yl)phenol

Database IDs

• MDL Number: MFCD07776872
• PubChem SID: 162075908
• PubChem CID: 26966840

CALCULATED PROPERTIES

• Acid pKa: 8.284614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3546163
• LogD (pH = 7.4): -0.24735942
• Log P: 0.59312725
• Molar Refractivity: 51.8642 cm^3
• Polarizability: 19.41722 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true