N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49703
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(NCc1occc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NCc1ccco1.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c13-10(9-4-1-5-11-9)12-7-8-3-2-6-14-8;/h2-3,6,9,11H,1,4-5,7H2,(H,12,13);1H
• InChIKey: LMSOTWPUKJUSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2-Furylmethyl)-2-pyrrolidinecarboxamide hydrochloride; N-(2-furylmethyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09971403
• PubChem SID: 162054466
• PubChem CID: 43810532

CALCULATED PROPERTIES

• Acid pKa: 13.006639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1017802
• LogD (pH = 7.4): -2.2442656
• Log P: 0.1043118
• Molar Refractivity: 51.7867 cm^3
• Polarizability: 20.260607 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.465

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%