methyl 2-[N-(2,6-dimethylphenyl)-1-furan-2-ylformamido]propanoate

• ChemBase ID: 157886
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: Cc1cccc(c1N(C(C)C(=O)OC)C(=O)c1ccco1)C
• Canonical SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
• InChI: InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3
• InChIKey: CIEXPHRYOLIQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-(2,6-dimethylphenyl)-1-furan-2-ylformamido]propanoate
• IUPAC Traditional name: furalaxyl
• Synonyms: Furalaxyl; 呋霜灵

Database IDs

• CAS Number: 57646-30-7
• EC Number: 260-875-1
• MDL Number: MFCD00078674
• Beilstein Number: 6427785
• PubChem SID: 162252022; 24869032
• PubChem CID: 42504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2089276
• LogD (pH = 7.4): 3.2089276
• Log P: 3.2089276
• Molar Refractivity: 82.5283 cm^3
• Polarizability: 31.485113 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AY6320000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 36/37/39-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H19NO4

DETAILS

Sigma Aldrich - 45516

Legal Information
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