5-amino-2-chloropyridin-4-ol

• ChemBase ID: 798863
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(cc(c(c1)N)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)O)N
• InChI: InChI=1S/C5H5ClN2O/c6-5-1-4(9)3(7)2-8-5/h1-2H,7H2,(H,8,9)
• InChIKey: ZQVVXGWZNUNTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloropyridin-4-ol
• IUPAC Traditional name: 5-amino-2-chloropyridin-4-ol
• Synonyms: 5-amino-2-chloropyridin-4-ol

Database IDs

• CAS Number: 138084-66-9

CALCULATED PROPERTIES

• Acid pKa: 10.131752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44729206
• LogD (pH = 7.4): 0.4465124
• Log P: 0.44730398
• Molar Refractivity: 36.4485 cm^3
• Polarizability: 13.168856 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%