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

• ChemBase ID: 147891
• 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-/m11/s1
• InChIKey: GDOTUTAQOJUZOF-ZXZVGZDWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39961-95-0
• MDL Number: MFCD00191979
• PubChem SID: 24866085; 162242072
• PubChem CID: 11448443

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: 273 °C (dec.)(lit.); 273°C dec.
• Optical Rotation: [α]20/D +12.5°, c = 4 in H2O; +12 (c=4 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 416932

Packaging
1, 10 g in glass bottle