methyl 5-[(cyclohexylamino)methyl]furan-2-carboxylate hydrochloride

• ChemBase ID: 55199
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: o1c(ccc1C(=O)OC)CNC1CCCCC1.Cl
• Canonical SMILES: COC(=O)c1ccc(o1)CNC1CCCCC1.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-16-13(15)12-8-7-11(17-12)9-14-10-5-3-2-4-6-10;/h7-8,10,14H,2-6,9H2,1H3;1H
• InChIKey: WWZVEPBLOUHQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohexylamino)methyl]furan-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-[(cyclohexylamino)methyl]furan-2-carboxylate hydrochloride
• Synonyms: Methyl 5-[(cyclohexylamino)methyl]-2-furoate hydrochloride

Database IDs

• MDL Number: MFCD04231245
• PubChem SID: 162059962
• PubChem CID: 17389566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56292486
• LogD (pH = 7.4): 1.0708622
• Log P: 2.31459
• Molar Refractivity: 64.6139 cm^3
• Polarizability: 25.316496 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false