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

• ChemBase ID: 30977
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(oc(cc1)CN1CCCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCCCCC1
• InChI: InChI=1S/C12H17NO3/c14-12(15)11-6-5-10(16-11)9-13-7-3-1-2-4-8-13/h5-6H,1-4,7-9H2,(H,14,15)
• InChIKey: OENIIOJDDXNNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(azepan-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-Azepan-1-ylmethyl-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803204
• PubChem SID: 160994284
• PubChem CID: 6489060

CALCULATED PROPERTIES

• Acid pKa: 2.654028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8836968
• LogD (pH = 7.4): -0.89593273
• Log P: -0.8837038
• Molar Refractivity: 60.8683 cm^3
• Polarizability: 23.233446 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