5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile

• ChemBase ID: 148118
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: CC1=C(C(C(=C(O1)N)C#N)c1ccco1)C(=O)C
• Canonical SMILES: N#CC1=C(N)OC(=C(C1c1ccco1)C(=O)C)C
• InChI: InChI=1S/C13H12N2O3/c1-7(16)11-8(2)18-13(15)9(6-14)12(11)10-4-3-5-17-10/h3-5,12H,15H2,1-2H3
• InChIKey: WSQKMSDKNFZDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
• Synonyms: 5-Acetyl-2-amino-4-(2-furanyl)-6-methyl-4H-pyran-3-carbonitrile; 5-乙酰基-2-氨基-4-(2-呋喃基)-6-甲基-4H-吡喃-3-甲腈

Database IDs

• CAS Number: 105263-08-9
• MDL Number: MFCD00101574
• PubChem SID: 24868632; 162242295
• PubChem CID: 540386

CALCULATED PROPERTIES

• Acid pKa: 19.104738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53946465
• LogD (pH = 7.4): 0.539577
• Log P: 0.5395785
• Molar Refractivity: 75.7361 cm^3
• Polarizability: 24.337004 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12N2O3

DETAILS

Sigma Aldrich - 451487

Packaging
1, 5 g in glass bottle