(5-methyl-2-phenylfuran-3-yl)methanamine

• ChemBase ID: 89627
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: o1c(cc(c1c1ccccc1)CN)C
• Canonical SMILES: NCc1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C12H13NO/c1-9-7-11(8-13)12(14-9)10-5-3-2-4-6-10/h2-7H,8,13H2,1H3
• InChIKey: PQZVRVFUCJMCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-phenylfuran-3-yl)methanamine
• IUPAC Traditional name: (5-methyl-2-phenylfuran-3-yl)methanamine
• Synonyms: (5-methyl-2-phenyl-3-furyl)methylamine; (5-Methyl-2-phenylfur-3-yl)methylamine; 3-(Aminomethyl)-5-methyl-2-phenylfuran 97%

Database IDs

• CAS Number: 771572-29-3
• MDL Number: MFCD06213531
• PubChem SID: 162076492
• PubChem CID: 24229505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.96358734
• LogD (pH = 7.4): 0.098767444
• Log P: 2.0060475
• Molar Refractivity: 57.2082 cm^3
• Polarizability: 23.349802 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%