2-(5-cyclopropylpyridin-3-yl)acetic acid

• ChemBase ID: 796933
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(C(=O)O)c1cncc(c1)C1CC1
• Canonical SMILES: OC(=O)Cc1cncc(c1)C1CC1
• InChI: InChI=1S/C10H11NO2/c12-10(13)4-7-3-9(6-11-5-7)8-1-2-8/h3,5-6,8H,1-2,4H2,(H,12,13)
• InChIKey: VAZBAOOBFHWCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyclopropylpyridin-3-yl)acetic acid
• IUPAC Traditional name: (5-cyclopropylpyridin-3-yl)acetic acid
• Synonyms: 2-(5-Cyclopropylpyridin-3-yl)acetic acid

Database IDs

• CAS Number: 1211531-87-1

CALCULATED PROPERTIES

• Acid pKa: 3.8835576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19276822
• LogD (pH = 7.4): -1.7511634
• Log P: 0.033569608
• Molar Refractivity: 47.5973 cm^3
• Polarizability: 18.349663 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%