methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate

• ChemBase ID: 51581
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: c1(cnc(c(c1)CCC(=O)OC)N)F
• Canonical SMILES: COC(=O)CCc1cc(F)cnc1N
• InChI: InChI=1S/C9H11FN2O2/c1-14-8(13)3-2-6-4-7(10)5-12-9(6)11/h4-5H,2-3H2,1H3,(H2,11,12)
• InChIKey: YKQARTJZEXCQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate
• Synonyms: Methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate; Methyl 3-(2-amino-5-fluoropyridin-3-yl)propanoate

Database IDs

• MDL Number: MFCD16628218
• PubChem SID: 162056344
• PubChem CID: 49761569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8829521
• LogD (pH = 7.4): 0.8919025
• Log P: 0.8920179
• Molar Refractivity: 49.8091 cm^3
• Polarizability: 18.462463 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11FN2O2

DETAILS

Sigma Aldrich - ADE000121

Other Notes
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