2-[2,3-bis(1H-pyrrol-2-yl)-1H-pyrrol-1-yl]acetic acid

• ChemBase ID: 68667
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: n1(c(c(cc1)c1[nH]ccc1)c1[nH]ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(c1c1ccc[nH]1)c1ccc[nH]1
• InChI: InChI=1S/C14H13N3O2/c18-13(19)9-17-8-5-10(11-3-1-6-15-11)14(17)12-4-2-7-16-12/h1-8,15-16H,9H2,(H,18,19)
• InChIKey: PQHMLTRYDRLLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3-bis(1H-pyrrol-2-yl)-1H-pyrrol-1-yl]acetic acid
• IUPAC Traditional name: [2,3-bis(1H-pyrrol-2-yl)pyrrol-1-yl]acetic acid
• Synonyms: 1H-Tetrazolyl-1-acetic acid

Database IDs

• CAS Number: 21732-17-2
• PubChem SID: 162034397
• PubChem CID: 56965729

CALCULATED PROPERTIES

• Acid pKa: 4.6084943
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0260495
• LogD (pH = 7.4): -0.75027436
• Log P: 1.9690117
• Molar Refractivity: 71.2206 cm^3
• Polarizability: 29.535149 Å^3
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%