methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate

• ChemBase ID: 174054
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1ccncc1C(CCC(=O)OC)N(C)N=O
• Canonical SMILES: O=NN(C(c1cccnc1)CCC(=O)OC)C
• InChI: InChI=1S/C11H15N3O3/c1-14(13-16)10(5-6-11(15)17-2)9-4-3-7-12-8-9/h3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: VDXNGCZIFPGSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate
• Synonyms: γ-(Methylnitrosoamino)-3-pyridinebutanoic Acid Methyl Ester; 4-(Methylnitrosamino)-4-(3-pyridyl)butyric Acid Methyl Ester

Database IDs

• PubChem SID: 164229964
• PubChem CID: 71750498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68731433
• LogD (pH = 7.4): 0.7537978
• Log P: 0.7547329
• Molar Refractivity: 62.4845 cm^3
• Polarizability: 23.757591 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO; Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M325765

Intermediate in the production of carcinogenic compounds found in tobacco smoke