(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2S,3S)-2,3-dihydroxybutanedioic acid trihydrate

• ChemBase ID: 140420
• Molecular Formular: C12H28N2O9
• Molecular Mass: 344.35872
• Monoisotopic Mass: 344.17948049
• SMILES: C1C[C@H](NC1)[C@@H]1CCCN1.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O.O.O.O
• Canonical SMILES: C1CN[C@@H](C1)[C@@H]1CCCN1.OC(=O)[C@H]([C@@H](C(=O)O)O)O.O.O.O
• InChI: InChI=1S/C8H16N2.C4H6O6.3H2O/c1-3-7(9-5-1)8-4-2-6-10-8;5-1(3(7)8)2(6)4(9)10;;;/h7-10H,1-6H2;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t7-,8-;1-,2-;;;/m00.../s1
• InChIKey: XWLGYXKNZXAYBR-KVNOGXSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2S,3S)-2,3-dihydroxybutanedioic acid trihydrate
• IUPAC Traditional name: (2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine D-tartaric acid trihydrate
• Synonyms: (2S,2′S)-2,2′-Bipyrrolidine (2S,3S)-2,3-dihydroxybutanedioate; (S,S)-2,2′-Bipyrrolidine D-tartrate trihydrate; (2S,2′S)-2,2′-二吡咯烷 (2S,3S)-2,3-二羟丁二酸酯; (S,S)-2,2′-二吡咯烷 D-酒石酸酯

Database IDs

• CAS Number: 136937-03-6(anhydrous)
• MDL Number: MFCD11656042
• Beilstein Number: 5387052
• PubChem SID: 162234664
• PubChem CID: 71310414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.358896
• LogD (pH = 7.4): -3.4594226
• Log P: 0.3738472
• Molar Refractivity: 41.8402 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.5% (sum of enantiomers, GC); 99%
• Optical Purity: ee: ≥99.5% (GC)
• Empirical Formula (Hill Notation): C8H16N2 · C4H6O6 · 3H2O

DETAILS

Sigma Aldrich - 688746

Packaging
1, 5 g in glass bottle