(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297985
• Molecular Formular: C12H15ClFNO2
• Molecular Mass: 259.7044032
• Monoisotopic Mass: 259.07753463
• SMILES: c1cc(ccc1C[C@]1(CCCN1)C(=O)O)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C[C@]1(CCCN1)C(=O)O.Cl
• InChI: InChI=1S/C12H14FNO2.ClH/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12;/h2-5,14H,1,6-8H2,(H,15,16);1H/t12-;/m1./s1
• InChIKey: XXKIVTMVJSAYSR-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: (R)-2-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride; 2-(4-Fluorobenzyl)-L-proline hydrochloride; (R)-2-(4-氟苄基)-DL-脯氨酸盐酸盐

Database IDs

• CAS Number: 637020-68-9
• MDL Number: MFCD16660380
• PubChem SID: 180683516
• PubChem CID: 2761830

CALCULATED PROPERTIES

• Acid pKa: 1.5999175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33687767
• LogD (pH = 7.4): -0.33686826
• Log P: -0.33684754
• Molar Refractivity: 57.613 cm^3
• Polarizability: 22.374664 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C
• Optical Rotation: -56 (c=1 in ethanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%