4-cyclopropyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 246813
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(C2CC2)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1C1CC1
• InChI: InChI=1S/C8H9NO2/c10-8(11)7-4-9-3-6(7)5-1-2-5/h3-5,9H,1-2H2,(H,10,11)
• InChIKey: FMFHNWWKATXURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-cyclopropyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-cyclopropyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16707047
• PubChem SID: 164302723
• PubChem CID: 62313448

CALCULATED PROPERTIES

• Acid pKa: 3.5509398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45065516
• LogD (pH = 7.4): -1.8675416
• Log P: 1.491996
• Molar Refractivity: 40.4616 cm^3
• Polarizability: 15.1122675 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.59

Product Information

• Purity: 95%