4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride

• ChemBase ID: 810392
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: Cl.c1(C(=O)O)ccc(cc1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-11-5-6-13(8-11)7-9-1-3-10(4-2-9)12(15)16;/h1-4,11,14H,5-8H2,(H,15,16);1H/t11-;/m1./s1
• InChIKey: BNNDWJCVRUZFHA-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}benzoic acid hydrochloride
• Synonyms: (R)-4-(3-HYDROXY-PYRROLIDIN-1-YLMETHYL)-BENZOIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 3.6042612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9016677
• LogD (pH = 7.4): -1.9089622
• Log P: -1.898889
• Molar Refractivity: 60.7158 cm^3
• Polarizability: 23.28255 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%