5-[(benzylamino)methyl]furan-2-carboxylic acid hydrochloride

• ChemBase ID: 55200
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: o1c(ccc1C(=O)O)CNCc1ccccc1.Cl
• Canonical SMILES: OC(=O)c1ccc(o1)CNCc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO3.ClH/c15-13(16)12-7-6-11(17-12)9-14-8-10-4-2-1-3-5-10;/h1-7,14H,8-9H2,(H,15,16);1H
• InChIKey: PPZZEHSWRCYNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(benzylamino)methyl]furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(benzylamino)methyl]furan-2-carboxylic acid hydrochloride
• Synonyms: 5-[(Benzylamino)methyl]-2-furoic acid hydrochloride

Database IDs

• MDL Number: MFCD13857426
• PubChem SID: 162059963
• PubChem CID: 56773498

CALCULATED PROPERTIES

• Acid pKa: 2.8729024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5779032
• LogD (pH = 7.4): -0.6856314
• Log P: -0.57862777
• Molar Refractivity: 63.4432 cm^3
• Polarizability: 24.328697 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false