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

• ChemBase ID: 142796
• Molecular Formular: C6H14Cl2N2
• Molecular Mass: 185.09476
• Monoisotopic Mass: 184.05340382
• SMILES: C1C=CC[C@H]([C@@H]1N)N.Cl.Cl
• Canonical SMILES: N[C@@H]1CC=CC[C@H]1N.Cl.Cl
• InChI: InChI=1S/C6H12N2.2ClH/c7-5-3-1-2-4-6(5)8;;/h1-2,5-6H,3-4,7-8H2;2*1H/t5-,6-;;/m1../s1
• InChIKey: UQRRHSHMGMLJDM-BNTLRKBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclohex-4-ene-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1R,2R)-cyclohex-4-ene-1,2-diamine dihydrochloride
• Synonyms: trans-4-Cyclohexene-1,2-diamine dihydrochloride; 反式-4-环己烯-1,2-二胺 二盐酸盐

Database IDs

• CAS Number: 108796-57-2
• MDL Number: MFCD16621510
• Beilstein Number: 3124971
• PubChem SID: 162237022
• PubChem CID: 13838833

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: 34
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥98.0%; 98.0-102.0% (AT)
• Empirical Formula (Hill Notation): C6H12N2 · 2HCl

DETAILS

Sigma Aldrich - 726184

Packaging
1 g in glass bottle