1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid

• ChemBase ID: 248368
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1([nH]c2c(c1)COCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)CCOC2
• InChI: InChI=1S/C8H9NO3/c10-8(11)7-3-5-4-12-2-1-6(5)9-7/h3,9H,1-2,4H2,(H,10,11)
• InChIKey: UBSCTSBSAAFJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid
• Synonyms: 1H,4H,6H,7H-pyrano[4,3-b]pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22068040
• PubChem SID: 164304278
• PubChem CID: 71695425

CALCULATED PROPERTIES

• Acid pKa: 3.6302109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6285266
• LogD (pH = 7.4): -3.0945776
• Log P: 0.23767886
• Molar Refractivity: 42.8151 cm^3
• Polarizability: 15.846718 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.22

Product Information

• Purity: null%