2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 40777
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C(=C(/C=C/N(C)C)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)/C=C/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+
• InChIKey: YEUYKZLMAGACBX-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile; 2-[(2E)-3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile; 2-[(2E)-3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile
• Synonyms: 2-[3-(dimethylamino)-1-methoxy-2-propenylidene]malononitrile; (E)-4,4-Dicyano-3-methoxy-N,N-dimethylbuta-1,3-dien-1-amine; [(2E)-3-(Dimethylamino)-1-methoxyprop-2-en-1-ylidene]malononitrile 98%; 2-(3-(Dimethylamino)-1-methoxyallylidene)malononitrile; 2-[3-(Dimethylamino)-1-methoxy-2-propen-1-ylidene]-propanedinitrile; 1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene; 2-[3-(Dimethylamino)-1-methoxy-2-propenylidene]-malononitrile

Database IDs

• CAS Number: 95689-38-6
• MDL Number: MFCD00975440
• PubChem SID: 162045540
• PubChem CID: 5710132

CALCULATED PROPERTIES

• 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
• Polarizability: 18.350075 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Orange Solid
• Melting Point: 130 °C; 130°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Toronto Research Chemicals - D438000

Intermediate in the synthesis of antitumor agent Gimeracil (G378000).