4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid

• ChemBase ID: 40281
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: c12sc(cc1CCc1c2cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)c1ccccc1CC2
• InChI: InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: IGBRCZHGFVMFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
• Synonyms: 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid; 4,5-Dihydro-naphtho[1,2-b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 29179-41-7
• MDL Number: MFCD01569125
• PubChem SID: 162045044
• PubChem CID: 695450

CALCULATED PROPERTIES

• Acid pKa: 3.3469522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6125492
• LogD (pH = 7.4): 0.33503392
• Log P: 3.7507584
• Molar Refractivity: 63.4046 cm^3
• Polarizability: 25.066145 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C; 227 - 230 °C; 227-230°C
• Hydrophobicity(logP): 4.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%