1-(1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 237593
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C12H12N4O3/c17-11(16-5-1-2-10(16)12(18)19)7-3-4-8-9(6-7)14-15-13-8/h3-4,6,10H,1-2,5H2,(H,18,19)(H,13,14,15)
• InChIKey: WRSGXPIZEUMBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(1H-1,2,3-benzotriazol-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12570993
• PubChem SID: 164293503
• PubChem CID: 43355653

CALCULATED PROPERTIES

• Acid pKa: 3.4497952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3458416
• LogD (pH = 7.4): -2.7561617
• Log P: 0.6950117
• Molar Refractivity: 66.3008 cm^3
• Polarizability: 25.647192 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%