4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 281280
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: c1(c(c2cc3c(c(c2)Cl)OCCO3)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1cc(Cl)c2c(c1)OCCO2
• InChI: InChI=1S/C13H10ClNO4/c14-10-3-7(4-11-12(10)19-2-1-18-11)8-5-15-6-9(8)13(16)17/h3-6,15H,1-2H2,(H,16,17)
• InChIKey: HXTGUVBRTNCBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12665797
• PubChem SID: 180666811
• PubChem CID: 43316689

CALCULATED PROPERTIES

• Acid pKa: 3.5192127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5019192
• LogD (pH = 7.4): -0.89444286
• Log P: 2.4751153
• Molar Refractivity: 68.9714 cm^3
• Polarizability: 27.547 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%