1-(methylamino)cyclohexane-1-carboxylic acid

• ChemBase ID: 243997
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(C1(NC)CCCCC1)O
• Canonical SMILES: CNC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-9-8(7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)
• InChIKey: HVYIHHARGXZADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(methylamino)cyclohexane-1-carboxylic acid
• Synonyms: 1-(methylamino)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12047852
• PubChem SID: 164299907
• PubChem CID: 228213

CALCULATED PROPERTIES

• Acid pKa: 2.2024963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1590631
• LogD (pH = 7.4): -1.1590568
• Log P: -1.1589437
• Molar Refractivity: 41.832 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%