3-amino-5-bromopyridin-2-ol

• ChemBase ID: 68089
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(c(cc(cn1)Br)N)O
• Canonical SMILES: Brc1cnc(c(c1)N)O
• InChI: InChI=1S/C5H5BrN2O/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: ULOVLVWNSQNABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridin-2-ol
• IUPAC Traditional name: 3-amino-5-bromopyridin-2-ol
• Synonyms: 3-Amino-5-bromopyridin-2-ol; 3-Amino-5-bromopyridin-2-ol; 3-Amino-5-bromo-2-hydroxypyridine

Database IDs

• CAS Number: 98786-86-8
• MDL Number: MFCD03840438; MFCD00275440
• PubChem SID: 162033821
• PubChem CID: 13434515

CALCULATED PROPERTIES

• Acid pKa: 11.773259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98627824
• LogD (pH = 7.4): 0.9862739
• Log P: 0.98629224
• Molar Refractivity: 38.5187 cm^3
• Polarizability: 14.180892 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%