3-methylnaphtho[1,2-b]furan-2-carboxylic acid

• ChemBase ID: 231537
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1(oc2c(c1C)ccc1c2cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)ccc1c2cccc1
• InChI: InChI=1S/C14H10O3/c1-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12(8)14(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: SEJNPUWLTFUDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnaphtho[1,2-b]furan-2-carboxylic acid
• IUPAC Traditional name: 3-methylnaphtho[1,2-b]furan-2-carboxylic acid
• Synonyms: 3-Methyl-naphtho[1,2-b]furan-2-carboxylic acid

Database IDs

• CAS Number: 32730-10-2
• MDL Number: MFCD03970021
• PubChem SID: 164287447
• PubChem CID: 2402161

CALCULATED PROPERTIES

• Acid pKa: 2.9377038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6938488
• LogD (pH = 7.4): -0.26868415
• Log P: 3.2128513
• Molar Refractivity: 63.5242 cm^3
• Polarizability: 26.347727 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.818

Product Information

• Purity: 95%