(1R,3S)-cyclohexane-1,3-diamine dihydrochloride

• ChemBase ID: 293145
• Molecular Formular: C6H16Cl2N2
• Molecular Mass: 187.11064
• Monoisotopic Mass: 186.06905388
• SMILES: N[C@H]1C[C@@H](N)CCC1.Cl.Cl
• Canonical SMILES: N[C@@H]1CCC[C@@H](C1)N.Cl.Cl
• InChI: InChI=1S/C6H14N2.2ClH/c7-5-2-1-3-6(8)4-5;;/h5-6H,1-4,7-8H2;2*1H/t5-,6+
• InChIKey: ABDGJCKNZHDDLV-RUTFAPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-cyclohexane-1,3-diamine dihydrochloride
• IUPAC Traditional name: (1R,3S)-cyclohexane-1,3-diamine dihydrochloride
• Synonyms: (1R,3S)-Cyclohexane-1,3-diamine dihydrochloride

Database IDs

• CAS Number: 498532-32-4
• MDL Number: MFCD18384719
• PubChem SID: 180678676
• PubChem CID: 68466394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.3185444
• LogD (pH = 7.4): -4.7983246
• Log P: -0.39258265
• Molar Refractivity: 34.2164 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: 95+%