ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride

• ChemBase ID: 248271
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: N1(c2ncc(C(=O)OCC)cc2)CC(C1)N.Cl.Cl
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC(C1)N.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-2-16-11(15)8-3-4-10(13-5-8)14-6-9(12)7-14;;/h3-5,9H,2,6-7,12H2,1H3;2*1H
• InChIKey: GGDKWARRRLJPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride
• IUPAC Traditional name: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride
• Synonyms: ethyl 6-(3-aminoazetidin-1-yl)pyridine-3-carboxylate dihydrochloride

Database IDs

• PubChem SID: 164304181
• PubChem CID: 71758431

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.043713
• LogD (pH = 7.4): -0.89229786
• Log P: 0.909618
• Molar Refractivity: 61.0681 cm^3
• Polarizability: 23.16738 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%