(2S,4R)-4-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297998
• Molecular Formular: C12H15ClINO2
• Molecular Mass: 367.61047
• Monoisotopic Mass: 366.98360441
• SMILES: c1cc(ccc1C[C@@H]1C[C@H](NC1)C(=O)O)I.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccc(cc1)I.Cl
• InChI: InChI=1S/C12H14INO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9-,11+;/m1./s1
• InChIKey: JESGTQHFGMTWQG-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(4-Iodobenzyl)-L-proline hydrochloride; 反式-4-(4-碘苄基)-L-脯氨酸盐酸盐

Database IDs

• CAS Number: 1049744-44-6
• MDL Number: MFCD16658833
• PubChem SID: 180683529
• PubChem CID: 2762045

CALCULATED PROPERTIES

• Acid pKa: 1.0719279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30364683
• LogD (pH = 7.4): 0.30362752
• Log P: 0.30365512
• Molar Refractivity: 70.5944 cm^3
• Polarizability: 27.764742 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%