bis(1S,2S)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate

• ChemBase ID: 797567
• Molecular Formular: C16H30N4O6
• Molecular Mass: 374.4326
• Monoisotopic Mass: 374.2165347
• SMILES: O(C(=O)C(O)C(O)C(=O)O[C@@]1([C@H](CCCC1)N)N)[C@@]1([C@H](CCCC1)N)N
• Canonical SMILES: O=C(C(C(C(=O)O[C@@]1(N)CCCC[C@@H]1N)O)O)O[C@@]1(N)CCCC[C@@H]1N
• InChI: InChI=1S/C16H30N4O6/c17-9-5-1-3-7-15(9,19)25-13(23)11(21)12(22)14(24)26-16(20)8-4-2-6-10(16)18/h9-12,21-22H,1-8,17-20H2/t9-,10-,11?,12?,15-,16-/m0/s1
• InChIKey: MFVQDCVXBFOJRQ-IZSNDHKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1S,2S)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate
• IUPAC Traditional name: bis(1S,2S)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate
• Synonyms: (1S,2S)-(-)-1,2-Diaminocyclohexane L-tartrate

Database IDs

• CAS Number: 67333-70-4

CALCULATED PROPERTIES

• Acid pKa: 11.18167
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -7.0286565
• LogD (pH = 7.4): -4.1234756
• Log P: -1.3525761
• Molar Refractivity: 90.2884 cm^3
• Polarizability: 37.71879 Å^3
• Polar Surface Area: 197.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%