3-cyano-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 274848
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(N2CCCC2)ccc(C(=O)O)c1)C#N
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c13-8-10-7-9(12(15)16)3-4-11(10)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
• InChIKey: CZKUWDUKUYKZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-cyano-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-cyano-4-(pyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD18917273
• PubChem SID: 164330758
• PubChem CID: 54593397

CALCULATED PROPERTIES

• Acid pKa: 4.5202565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97887534
• LogD (pH = 7.4): -0.79184234
• Log P: 2.0007663
• Molar Refractivity: 61.0054 cm^3
• Polarizability: 22.2741 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%