(1R,2S)-cyclohexane-1,2-diamine; sulfuric acid

• ChemBase ID: 137898
• Molecular Formular: C6H16N2O4S
• Molecular Mass: 212.26724
• Monoisotopic Mass: 212.083078
• SMILES: C1CC[C@@H]([C@@H](C1)N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.N[C@@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C6H14N2.H2O4S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h5-6H,1-4,7-8H2;(H2,1,2,3,4)/t5-,6+
• InChIKey: RZGUMENMNJEUSQ-KNCHESJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclohexane-1,2-diamine; sulfuric acid
• IUPAC Traditional name: (1R,2S)-cyclohexane-1,2-diamine; sulfuric acid
• Synonyms: cis-1,2-Diaminocyclohexane sulfate salt; 顺式-1,2-环己二胺 硫酸盐

Database IDs

• CAS Number: 65433-80-9
• MDL Number: MFCD00191978
• PubChem SID: 162232159
• PubChem CID: 342916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8559394
• LogD (pH = 7.4): -2.7383268
• Log P: -0.007973737
• Molar Refractivity: 33.952 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H16N2O4S