1-(pyridin-2-yl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 292324
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: Cl.OC(=O)C1(CC1)c1ncccc1
• Canonical SMILES: OC(=O)C1(CC1)c1ccccn1.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c11-8(12)9(4-5-9)7-3-1-2-6-10-7;/h1-3,6H,4-5H2,(H,11,12);1H
• InChIKey: IRTVMHFIKMBENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyridin-2-yl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: 1-(Pyridin-2-yl)cyclopropanecarboxylic acid hydrochloride

Database IDs

• CAS Number: 1349716-23-9
• PubChem SID: 180677855
• PubChem CID: 56604209

CALCULATED PROPERTIES

• Acid pKa: 3.3214219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35866162
• LogD (pH = 7.4): -1.8657155
• Log P: 0.5072054
• Molar Refractivity: 42.11 cm^3
• Polarizability: 16.591597 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%