4-(1H-pyrrol-1-ylmethyl)benzoic acid

• ChemBase ID: 16862
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(Cn2cccc2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cccc1
• InChI: InChI=1S/C12H11NO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
• InChIKey: BVJRENXLDBXRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(pyrrol-1-ylmethyl)benzoic acid
• Synonyms: 4-Pyrrol-1-ylmethyl-benzoic acid; 4-(1H-pyrrol-1-ylmethyl)benzoic acid

Database IDs

• CAS Number: 137025-10-6
• MDL Number: MFCD04354173
• PubChem SID: 160980169
• PubChem CID: 957070

CALCULATED PROPERTIES

• Acid pKa: 4.1665382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3084583
• LogD (pH = 7.4): -0.397081
• Log P: 2.658862
• Molar Refractivity: 57.5823 cm^3
• Polarizability: 21.710955 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.475

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%