4-(5-methylfuran-2-yl)aniline; oxalic acid

• ChemBase ID: 11030
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1cc(oc1c1ccc(cc1)N)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.Nc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C11H11NO.C2H2O4/c1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;3-1(4)2(5)6/h2-7H,12H2,1H3;(H,3,4)(H,5,6)
• InChIKey: QLMOYUZXZTZLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)aniline; oxalic acid
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)aniline; oxalic acid
• Synonyms: 4-(5-Methyl-furan-2-yl)-phenylamine oxalate

Database IDs

• MDL Number: MFCD06801033
• PubChem SID: 160974337
• PubChem CID: 45074745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.047481
• LogD (pH = 7.4): 2.0513043
• Log P: 2.0513532
• Molar Refractivity: 53.4352 cm^3
• Polarizability: 21.092556 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false