1-amino-4-ethylcyclohexane-1-carboxylic acid

• ChemBase ID: 257477
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(C(=O)O)(CCC(CC1)CC)N
• Canonical SMILES: CCC1CCC(CC1)(N)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-7-3-5-9(10,6-4-7)8(11)12/h7H,2-6,10H2,1H3,(H,11,12)
• InChIKey: BVUFCTJBJVGJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-ethylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-4-ethylcyclohexane-1-carboxylic acid
• Synonyms: 1-amino-4-ethylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD07776231
• PubChem SID: 164313387
• PubChem CID: 22283662

CALCULATED PROPERTIES

• Acid pKa: 2.6945832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.651111
• LogD (pH = 7.4): -0.6520764
• Log P: -0.65076745
• Molar Refractivity: 46.207 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%