3-(2-amino-5-fluoropyridin-3-yl)propan-1-ol

• ChemBase ID: 51588
• Molecular Formular: C8H11FN2O
• Molecular Mass: 170.1841432
• Monoisotopic Mass: 170.0855412
• SMILES: c1(c(ncc(c1)F)N)CCCO
• Canonical SMILES: Nc1ncc(cc1CCCO)F
• InChI: InChI=1S/C8H11FN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,1-3H2,(H2,10,11)
• InChIKey: ZNQMOTDBLGEOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-5-fluoropyridin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-amino-5-fluoropyridin-3-yl)propan-1-ol
• Synonyms: 3-(2-Amino-5-fluoropyridin-3-yl)propan-1-ol; 3-(2-Amino-5-fluoropyridin-3-yl)propan-1-ol

Database IDs

• CAS Number: 1228666-36-1
• MDL Number: MFCD16628224
• PubChem SID: 162056351
• PubChem CID: 49761576

CALCULATED PROPERTIES

• Acid pKa: 15.9632225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59689283
• LogD (pH = 7.4): 0.62925726
• Log P: 0.629687
• Molar Refractivity: 45.3033 cm^3
• Polarizability: 16.357101 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11FN2O

DETAILS

Sigma Aldrich - ADE000128

Other Notes
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