3-amino-2-cyclohexylpropanoic acid

• ChemBase ID: 813225
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C(CN)C1CCCCC1)O
• Canonical SMILES: NCC(C(=O)O)C1CCCCC1
• InChI: InChI=1S/C9H17NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)
• InChIKey: HYRCYJOGBZOVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-cyclohexylpropanoic acid
• IUPAC Traditional name: 3-amino-2-cyclohexylpropanoic acid
• Synonyms: 3-AMINO-2-CYCLOHEXYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.278253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.049261
• LogD (pH = 7.4): -1.02912
• Log P: -1.0292257
• Molar Refractivity: 46.4277 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%