(2S)-2-carboxy-1,1-dimethylpyrrolidin-1-ium chloride

• ChemBase ID: 294516
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C[N+]1(C)[C@H](C(=O)O)CCC1.[Cl-]
• Canonical SMILES: OC(=O)[C@@H]1CCC[N+]1(C)C.[Cl-]
• InChI: InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1
• InChIKey: DUNMULOWUUIQIL-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-carboxy-1,1-dimethylpyrrolidin-1-ium chloride
• IUPAC Traditional name: 1,1-dimethyl-prolinium chloride
• Synonyms: Stachydrine hydrochloride

Database IDs

• CAS Number: 4136-37-2
• PubChem SID: 180680047
• PubChem CID: 44150282

CALCULATED PROPERTIES

• Acid pKa: 2.258526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1061044
• LogD (pH = 7.4): -3.1059003
• Log P: -3.87643
• Molar Refractivity: 49.2726 cm^3
• Polarizability: 14.899226 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%