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

• ChemBase ID: 281309
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H11NO4/c15-13(16)10-7-14-6-9(10)8-1-2-11-12(5-8)18-4-3-17-11/h1-2,5-7,14H,3-4H2,(H,15,16)
• InChIKey: XKPVROAHJNFQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11537281
• PubChem SID: 180666840
• PubChem CID: 43316696

CALCULATED PROPERTIES

• Acid pKa: 3.519254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10208568
• LogD (pH = 7.4): -1.4984748
• Log P: 1.8710707
• Molar Refractivity: 64.1666 cm^3
• Polarizability: 25.621983 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%