2-(4-aminocyclohexyl)-2-hydroxyacetic acid

• ChemBase ID: 240319
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(C(C1CCC(N)CC1)O)O
• Canonical SMILES: OC(C(=O)O)C1CCC(CC1)N
• InChI: InChI=1S/C8H15NO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h5-7,10H,1-4,9H2,(H,11,12)
• InChIKey: KRRUUYXNNLFPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminocyclohexyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (4-aminocyclohexyl)(hydroxy)acetic acid
• Synonyms: 2-(4-aminocyclohexyl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD22392115
• PubChem SID: 164296229
• PubChem CID: 67578795

CALCULATED PROPERTIES

• Acid pKa: 3.8908832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4792671
• LogD (pH = 7.4): -2.4709918
• Log P: -2.4709423
• Molar Refractivity: 43.1632 cm^3
• Polarizability: 17.444298 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.87

Product Information

• Purity: 95%