methyl 1-(pyridin-3-yl)cyclopropane-1-carboxylate

• ChemBase ID: 291769
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C(C1(c2cccnc2)CC1)OC
• Canonical SMILES: COC(=O)C1(CC1)c1cccnc1
• InChI: InChI=1S/C10H11NO2/c1-13-9(12)10(4-5-10)8-3-2-6-11-7-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: IXGCYJWJMZNBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(pyridin-3-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-(pyridin-3-yl)cyclopropane-1-carboxylate
• Synonyms: Methyl 1-(pyridin-3-yl)cyclopropanecarboxylate

Database IDs

• CAS Number: 1354940-85-4
• PubChem SID: 180677300
• PubChem CID: 69960020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1025923
• LogD (pH = 7.4): 1.1734866
• Log P: 1.1744905
• Molar Refractivity: 47.2511 cm^3
• Polarizability: 18.674078 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%