(1S,2S)-cyclohexane-1,2-diamine 2,3-dihydroxybutanedioate

• ChemBase ID: 796719
• Molecular Formular: C10H18N2O6--
• Molecular Mass: 262.25972
• Monoisotopic Mass: 262.11648631
• SMILES: [O-]C(=O)C(O)C(O)C(=O)[O-].[C@H]1([C@H](CCCC1)N)N
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].N[C@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C6H14N2.C4H6O6/c7-5-3-1-2-4-6(5)8;5-1(3(7)8)2(6)4(9)10/h5-6H,1-4,7-8H2;1-2,5-6H,(H,7,8)(H,9,10)/p-2/t5-,6-;/m0./s1
• InChIKey: GDOTUTAQOJUZOF-GEMLJDPKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-cyclohexane-1,2-diamine 2,3-dihydroxybutanedioate
• IUPAC Traditional name: trans-1,2-diaminocyclohexane tartrate
• Synonyms: (1S,2S)-(+)-Cyclohexane-1,2-diaMine D-tartrate salt

Database IDs

• CAS Number: 67333-70-4

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%