1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 293693
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: O=C(C1N(Cc2ccco2)CCC1)O.Cl
• Canonical SMILES: OC(=O)C1CCCN1Cc1ccco1.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8;/h2-3,6,9H,1,4-5,7H2,(H,12,13);1H
• InChIKey: PMFUFBSNJQYOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(Furan-2-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 953409-03-5
• MDL Number: MFCD08543791
• PubChem SID: 180679224
• PubChem CID: 49763009

CALCULATED PROPERTIES

• Acid pKa: 3.0603576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6180178
• LogD (pH = 7.4): -1.7168214
• Log P: -1.6198555
• Molar Refractivity: 50.3625 cm^3
• Polarizability: 19.588343 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%