methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate hydrochloride

• ChemBase ID: 14523
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: c1(c(oc(c1)c1ccccc1)CN)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(oc1CN)c1ccccc1.Cl
• InChI: InChI=1S/C13H13NO3.ClH/c1-16-13(15)10-7-11(17-12(10)8-14)9-5-3-2-4-6-9;/h2-7H,8,14H2,1H3;1H
• InChIKey: PFOCNSWPAQJAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate hydrochloride
• Synonyms: 2-Aminomethyl-5-phenyl-furan-3-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 435342-15-7
• MDL Number: MFCD05983425
• PubChem SID: 160977830
• PubChem CID: 2906165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47621927
• LogD (pH = 7.4): 1.2041457
• Log P: 1.7299644
• Molar Refractivity: 63.9613 cm^3
• Polarizability: 25.938078 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false