3-amino-4-(pyrrolidin-1-yl)benzoic acid hydrochloride

• ChemBase ID: 121251
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(N2CCCC2)c(cc(C(=O)O)cc1)N.Cl
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13;/h3-4,7H,1-2,5-6,12H2,(H,14,15);1H
• InChIKey: JISNZROJQPCQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215604
• PubChem CID: 66521788

CALCULATED PROPERTIES

• Acid pKa: 5.4037085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9525562
• LogD (pH = 7.4): -0.68257177
• Log P: 1.315744
• Molar Refractivity: 59.9842 cm^3
• Polarizability: 21.580738 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl