3-(5-aminopyrimidin-2-yl)phenol

• ChemBase ID: 269042
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(ncc(cn1)N)c1cc(O)ccc1
• Canonical SMILES: Nc1cnc(nc1)c1cccc(c1)O
• InChI: InChI=1S/C10H9N3O/c11-8-5-12-10(13-6-8)7-2-1-3-9(14)4-7/h1-6,14H,11H2
• InChIKey: SOXOFIUPGPZREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-aminopyrimidin-2-yl)phenol
• IUPAC Traditional name: 3-(5-aminopyrimidin-2-yl)phenol
• Synonyms: 3-(5-aminopyrimidin-2-yl)phenol

Database IDs

• MDL Number: MFCD11103240
• PubChem SID: 164324952
• PubChem CID: 43142250

CALCULATED PROPERTIES

• Acid pKa: 9.434341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3377699
• LogD (pH = 7.4): 1.3339204
• Log P: 1.3378989
• Molar Refractivity: 64.8147 cm^3
• Polarizability: 20.553362 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%