2-(dicyclohexylamino)acetic acid

• ChemBase ID: 17768
• Molecular Formular: C14H25NO2
• Molecular Mass: 239.3538
• Monoisotopic Mass: 239.18852905
• SMILES: N(C1CCCCC1)(C1CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C14H25NO2/c16-14(17)11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h12-13H,1-11H2,(H,16,17)
• InChIKey: JJBUINLKXFHHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dicyclohexylamino)acetic acid
• IUPAC Traditional name: (dicyclohexylamino)acetic acid
• Synonyms: Dicyclohexylamino-acetic acid

Database IDs

• MDL Number: MFCD06753438
• PubChem SID: 160981075
• PubChem CID: 3164602

CALCULATED PROPERTIES

• Acid pKa: 2.0972993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5357167
• LogD (pH = 7.4): 0.5358406
• Log P: 0.5358482
• Molar Refractivity: 68.1011 cm^3
• Polarizability: 27.093025 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