3-amino-5-bromopyridin-4-ol

• ChemBase ID: 50579
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(cncc(c1O)N)Br
• Canonical SMILES: Oc1c(N)cncc1Br
• InChI: InChI=1S/C5H5BrN2O/c6-3-1-8-2-4(7)5(3)9/h1-2H,7H2,(H,8,9)
• InChIKey: DMZVRJHJGBNINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridin-4-ol
• IUPAC Traditional name: 3-amino-5-bromopyridin-4-ol
• Synonyms: 3-Amino-5-bromopyridin-4-ol; 3-Amino-5-bromopyridin-4-ol

Database IDs

• CAS Number: 101084-20-2
• MDL Number: MFCD08692340
• PubChem SID: 162055342
• PubChem CID: 21560634

CALCULATED PROPERTIES

• Acid pKa: 9.52256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39169043
• LogD (pH = 7.4): 0.38862768
• Log P: 0.39183474
• Molar Refractivity: 38.2052 cm^3
• Polarizability: 14.182533 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H5BrN2O

DETAILS

Sigma Aldrich - ADE000768

Other Notes
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