2-amino-4,5-dimethylfuran-3-carbonitrile

• ChemBase ID: 73816
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: o1c(c(c(c1N)C#N)C)C
• Canonical SMILES: N#Cc1c(N)oc(c1C)C
• InChI: InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
• InChIKey: ACHDPRAJHGRGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethylfuran-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-dimethylfuran-3-carbonitrile
• Synonyms: 2-Amino-4,5-dimethyl-3-furancarbonitrile; 2-Amino-4,5-dimethylfuran-3-carbonitrile; 2-Amino-3-cyano-4,5-dimethylfuran; 2-Amino-4,5-dimethyl-3-furonitrile; 2-氨基-4,5-二甲基-3-呋喃甲腈

Database IDs

• CAS Number: 5117-88-4
• MDL Number: MFCD00274264
• PubChem SID: 162038735; 24868671
• PubChem CID: 290220

CALCULATED PROPERTIES

• Acid pKa: 17.54418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9429352
• LogD (pH = 7.4): 0.9429353
• Log P: 0.9429353
• Molar Refractivity: 38.4376 cm^3
• Polarizability: 13.716442 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C; 163-169 °C(lit.); 163-169°C
• Hydrophobicity(logP): 1.262

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

Sigma Aldrich - 451991

Packaging
1, 10 g in glass bottle