2-amino-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

• ChemBase ID: 144819
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: COc1ccc(cc1)c1c(c(oc1c1ccc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cc1)c1c(oc(c1C#N)N)c1ccc(cc1)OC
• InChI: InChI=1S/C19H16N2O3/c1-22-14-7-3-12(4-8-14)17-16(11-20)19(21)24-18(17)13-5-9-15(23-2)10-6-13/h3-10H,21H2,1-2H3
• InChIKey: DEQCWXNKHKLPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
• Synonyms: 2-Amino-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile; 2-Amino-4,5-bis-(4-methoxy-phenyl)-furan-3-carbonitrile; 2-氨基-4,5-双(4-甲氧基苯基)呋喃-3-甲腈

Database IDs

• CAS Number: 94556-80-6
• MDL Number: MFCD00825568
• PubChem SID: 162239031; 24880670
• PubChem CID: 2063632

CALCULATED PROPERTIES

• Acid pKa: 16.895653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.129062
• LogD (pH = 7.4): 3.129062
• Log P: 3.129062
• Molar Refractivity: 91.323 cm^3
• Polarizability: 37.133564 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194 °C(lit.)
• Hydrophobicity(logP): 3.439

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C19H16N2O3

DETAILS

Sigma Aldrich - 573027

Packaging
1 g in glass bottle