5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 11580
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C10H13NO3/c12-10(13)9-4-3-8(14-9)7-11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)
• InChIKey: XMFACEUEFDPCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid; 5-Pyrrolidin-1-ylmethyl-furan-2-carboxylic acid; 5-(pyrrolidin-1-ylmethyl)-2-furoic acid

Database IDs

• CAS Number: 400750-49-4
• MDL Number: MFCD01821233
• PubChem SID: 160974887
• PubChem CID: 806441

CALCULATED PROPERTIES

• Acid pKa: 2.6534462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7725005
• LogD (pH = 7.4): -1.7997868
• Log P: -1.7729498
• Molar Refractivity: 51.6663 cm^3
• Polarizability: 19.569624 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.741

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%