1-(diethylamino)cyclohexane-1-carboxylic acid

• ChemBase ID: 33064
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1(C(=O)O)(N(CC)CC)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)C(=O)O)CC
• InChI: InChI=1S/C11H21NO2/c1-3-12(4-2)11(10(13)14)8-6-5-7-9-11/h3-9H2,1-2H3,(H,13,14)
• InChIKey: XZSNLIWIHXBIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(diethylamino)cyclohexane-1-carboxylic acid
• Synonyms: 1-(Diethylamino)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD05230830
• PubChem SID: 160996371
• PubChem CID: 24206575

CALCULATED PROPERTIES

• Acid pKa: 2.073695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32173592
• LogD (pH = 7.4): -0.321656
• Log P: -0.32162598
• Molar Refractivity: 56.6239 cm^3
• Polarizability: 22.298407 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false