1,4-diaminocyclohexane-1-carboxylic acid dihydrochloride

• ChemBase ID: 241640
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: C1(C(=O)O)(CCC(N)CC1)N.Cl.Cl
• Canonical SMILES: NC1CCC(CC1)(N)C(=O)O.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c8-5-1-3-7(9,4-2-5)6(10)11;;/h5H,1-4,8-9H2,(H,10,11);2*1H
• InChIKey: NFXKUNFMUUKFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diaminocyclohexane-1-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1,4-diaminocyclohexane-1-carboxylic acid dihydrochloride
• Synonyms: 1,4-diaminocyclohexane-1-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22565885
• PubChem SID: 164297550
• PubChem CID: 71756827

CALCULATED PROPERTIES

• Polarizability: 16.48107 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.5375178
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.881911
• LogD (pH = 7.4): -5.119313
• Log P: -3.1265256
• Molar Refractivity: 40.3844 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.682

Product Information

• Purity: 95%