3-methyl-5-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 12818
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c1(cc(oc1C(=O)O)CN1CCCCC1)C.Cl
• Canonical SMILES: OC(=O)c1oc(cc1C)CN1CCCCC1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-9-7-10(16-11(9)12(14)15)8-13-5-3-2-4-6-13;/h7H,2-6,8H2,1H3,(H,14,15);1H
• InChIKey: DPKYWRQUPGGJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-methyl-5-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 3-Methyl-5-piperidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD01797268
• PubChem SID: 160976125
• PubChem CID: 2876373

CALCULATED PROPERTIES

• Acid pKa: 2.513799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8146212
• LogD (pH = 7.4): -0.8468467
• Log P: -0.81512487
• Molar Refractivity: 61.3085 cm^3
• Polarizability: 23.158213 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false