rel-(1r,4r)-cyclohexane-1,4-diamine

• ChemBase ID: 795862
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: [C@@H]1(CC[C@@H](CC1)N)N
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)N
• InChI: InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2/t5-,6-
• InChIKey: VKIRRGRTJUUZHS-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-cyclohexane-1,4-diamine
• IUPAC Traditional name: rel-(1r,4r)-cyclohexane-1,4-diamine
• Synonyms: trans-Cyclohexane-1,4-diaMine

Database IDs

• CAS Number: 2615-25-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.3753004
• LogD (pH = 7.4): -5.7932377
• Log P: -0.31978866
• Molar Refractivity: 34.26 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%