(1R,2R)-cyclohex-4-ene-1,2-diamine

• ChemBase ID: 143171
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C1C=CC[C@H]([C@@H]1N)N
• Canonical SMILES: N[C@@H]1CC=CC[C@H]1N
• InChI: InChI=1S/C6H12N2/c7-5-3-1-2-4-6(5)8/h1-2,5-6H,3-4,7-8H2/t5-,6-/m1/s1
• InChIKey: ZDENNVQHCXLZDN-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclohex-4-ene-1,2-diamine
• IUPAC Traditional name: (1R,2R)-cyclohex-4-ene-1,2-diamine
• Synonyms: (1R,2R)-4-Cyclohexene-1,2-diamine; (1R,2R)-4-环己烯-1,2-二胺

Database IDs

• CAS Number: 208533-40-8
• MDL Number: MFCD16618373
• Beilstein Number: 7803057
• PubChem SID: 162237392
• PubChem CID: 13838830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.161762
• LogD (pH = 7.4): -3.0350375
• Log P: -0.3698954
• Molar Refractivity: 35.0686 cm^3
• Polarizability: 13.884445 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%; ≥97.0% (GC)
• Optical Purity: enantiomeric excess: ≥96.0%
• Empirical Formula (Hill Notation): C6H12N2

DETAILS

Sigma Aldrich - 726311

Packaging
500 mg in glass bottle