1-amino-3-phenylcyclobutane-1-carboxylic acid

• ChemBase ID: 282215
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(C(=O)O)(CC(C1)c1ccccc1)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)c1ccccc1
• InChI: InChI=1S/C11H13NO2/c12-11(10(13)14)6-9(7-11)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)
• InChIKey: UDEFVMDARGSLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-phenylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-3-phenylcyclobutane-1-carboxylic acid
• Synonyms: 1-amino-3-phenylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17480495
• PubChem SID: 180667746
• PubChem CID: 50989628

CALCULATED PROPERTIES

• Acid pKa: 2.3911579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8507772
• LogD (pH = 7.4): -0.8533428
• Log P: -0.850664
• Molar Refractivity: 52.499 cm^3
• Polarizability: 20.841198 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.255

Product Information

• Purity: 95%