(2S)-2-methylpiperazine; (2S,3S)-2,3-dihydroxybutanedioic acid

• ChemBase ID: 288277
• Molecular Formular: C9H18N2O6
• Molecular Mass: 250.24902
• Monoisotopic Mass: 250.11648631
• SMILES: C[C@@H]1NCCNC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)O)O.C[C@H]1CNCCN1
• InChI: InChI=1S/C5H12N2.C4H6O6/c1-5-4-6-2-3-7-5;5-1(3(7)8)2(6)4(9)10/h5-7H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1
• InChIKey: LFFWDZALERPTKN-VEKTXOQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpiperazine; (2S,3S)-2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: (2S)-2-methylpiperazine; D-tartaric acid
• Synonyms: (S)-2-Methylpiperazine (2S,3S)-2,3-dihydroxysuccinate

Database IDs

• CAS Number: 126458-15-9
• MDL Number: MFCD08458435
• PubChem SID: 180673808
• PubChem CID: 2769566

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%