2-[(2E)-3-(dimethylamino)-1-methoxy(1,2,3-13C3)prop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 167183
• Molecular Formular: C9H11N3O
• Molecular Mass: 180.18110451
• Monoisotopic Mass: 180.1002765
• SMILES: N(/[13CH]=[13CH]/[13C](=C(C#N)C#N)OC)(C)C
• Canonical SMILES: CO[13C](=C(C#N)C#N)/[13CH]=[13CH]/N(C)C
• InChI: InChI=1S/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3/b5-4+/i4+1,5+1,9+1
• InChIKey: YEUYKZLMAGACBX-HYKTYXKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(dimethylamino)-1-methoxy(1,2,3-^1^3C₃)prop-2-en-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2E)-3-(dimethylamino)-1-methoxy(1,2,3-^1^3C₃)prop-2-en-1-ylidene]propanedinitrile
• Synonyms: 2-[3-(Dimethylamino)-1-methoxy-2-propen-1-ylidene]-propanedinitrile-13C3; 1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene-13C3

Database IDs

• PubChem SID: 162261316
• PubChem CID: 71316003

CALCULATED PROPERTIES

• Polarizability: 18.350075 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0123246
• LogD (pH = 7.4): -0.3201393
• Log P: 0.12665255
• Molar Refractivity: 51.9909 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Orange Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D438002

Intermediate in the synthesis of labelled antitumor agent Gimeracil (G378002)