(1S,2S)-cyclohexane-1,2-diamine; (2S,3S)-2,3-dihydroxybutanedioic acid

• ChemBase ID: 147702
• Molecular Formular: C10H20N2O6
• Molecular Mass: 264.2756
• Monoisotopic Mass: 264.13213637
• SMILES: C1CC[C@@H]([C@H](C1)N)N.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: O[C@@H]([C@@H](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)/t5-,6-;1-,2-/m00/s1
• InChIKey: GDOTUTAQOJUZOF-SCDVTJNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-cyclohexane-1,2-diamine; (2S,3S)-2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: D-tartaric acid; trans-1,2-diaminocyclohexane
• Synonyms: (1S,2S)-(-)-1,2-Diaminocyclohexane D-tartrate; (1S,2S)-(+)-Cyclohexane-1,2-diamine D-tartrate salt; (1S,2S)-(-)-1,2-二氨基环己烷 D-酒石酸酯

Database IDs

• CAS Number: 67333-70-4
• MDL Number: MFCD00191980
• PubChem SID: 162241887; 24866086
• PubChem CID: 16212699

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

Physical Property

• Melting Point: 280-284 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -12.5°, c = 4 in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H10(NH2)2·C4H6O6

DETAILS

Sigma Aldrich - 416940

Packaging
10 g in glass bottle
Legal Information
Sold under license from Shasun Chemicals and Drugs Limited.