1-cyclopropyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259693
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1(c(C(=O)O)ccc1)C1CC1
• Canonical SMILES: OC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C8H9NO2/c10-8(11)7-2-1-5-9(7)6-3-4-6/h1-2,5-6H,3-4H2,(H,10,11)
• InChIKey: VDFAGHFIPYSSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-cyclopropylpyrrole-2-carboxylic acid
• Synonyms: 1-cyclopropyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 1155519-52-0
• MDL Number: MFCD12181391
• PubChem SID: 164315603
• PubChem CID: 43477039

CALCULATED PROPERTIES

• Acid pKa: 3.598694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.576663
• LogD (pH = 7.4): -2.0235403
• Log P: 1.3199545
• Molar Refractivity: 40.0584 cm^3
• Polarizability: 15.109987 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.48

Product Information

• Purity: 95%