(2R,3R)-2,3-dihydroxybutanedioic acid; 2-(dimethylamino)ethan-1-ol

• ChemBase ID: 151661
• Molecular Formular: C8H17NO7
• Molecular Mass: 239.22308
• Monoisotopic Mass: 239.10050189
• SMILES: CN(C)CCO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.OCCN(C)C
• InChI: InChI=1S/C4H11NO.C4H6O6/c1-5(2)3-4-6;5-1(3(7)8)2(6)4(9)10/h6H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: UIEGYKVRCKDVKQ-LREBCSMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid; 2-(dimethylamino)ethan-1-ol
• IUPAC Traditional name: L(+)-tartaric acid; dimethylaminoethanol
• Synonyms: Atrol; N,N-Dimethylethanolamine (+)-bitartrate salt; 2-Dimethylaminoethanol (+)-bitartrate salt; N,N-二甲乙醇胺 (+)-酒石酸氢盐; 二甲氨乙醇; 2-甲氨基乙醇 (+)-酒石酸氢盐

Database IDs

• CAS Number: 5988-51-2
• EC Number: 227-809-3
• MDL Number: MFCD00066567
• PubChem SID: 24864311; 162245811
• PubChem CID: 16212495

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 26.2134 cm^3
• Polarizability: 10.871467 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C
• Optical Rotation: [α]20/D +18±1°, c = 3% in H2O

Safety Information

• RTECS: KK7175000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%
• Linear Formula: (CH3)2NCH2CH2OH · C4H6O6

DETAILS

Sigma Aldrich - 39000

Packaging
250 g in poly bottle