(3S,4R)-4-(6-methoxypyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 297989
• Molecular Formular: C11H16Cl2N2O3
• Molecular Mass: 295.16234
• Monoisotopic Mass: 294.05379774
• SMILES: Cl.Cl.COc1ccc(cn1)[C@H]1[C@@H](CNC1)C(=O)O
• Canonical SMILES: COc1ccc(cn1)[C@@H]1CNC[C@H]1C(=O)O.Cl.Cl
• InChI: InChI=1S/C11H14N2O3.2ClH/c1-16-10-3-2-7(4-13-10)8-5-12-6-9(8)11(14)15;;/h2-4,8-9,12H,5-6H2,1H3,(H,14,15);2*1H/t8-,9+;;/m0../s1
• InChIKey: AQMHCRQCANKFFA-DBEJOZALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(6-methoxypyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: (3S,4R)-4-(6-methoxypyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride
• Synonyms: (±)-trans-4-(6-Methoxy-3-pyridyl)pyrrolidine-3-carboxylic acid dihydrochloride; (+/-)-反式-4-(6-甲氧基-3-吡啶基)吡咯烷-3-羧酸二盐酸盐

Database IDs

• MDL Number: MFCD06659320
• PubChem SID: 180683520
• PubChem CID: 2762200

CALCULATED PROPERTIES

• Acid pKa: 2.9402385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1630185
• LogD (pH = 7.4): -2.1622171
• Log P: -2.1621246
• Molar Refractivity: 57.5067 cm^3
• Polarizability: 22.50056 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%