3-(ethylamino)cyclobutane-1-carboxylic acid

• ChemBase ID: 235592
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: CCNC1CC(C1)C(=O)O
• Canonical SMILES: CCNC1CC(C1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-2-8-6-3-5(4-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)
• InChIKey: GDBQEOUWTFARGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-(ethylamino)cyclobutane-1-carboxylic acid
• Synonyms: 3-(ethylamino)cyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD22056433
• PubChem SID: 164291502
• PubChem CID: 71755543

CALCULATED PROPERTIES

• Acid pKa: 4.416307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2029512
• LogD (pH = 7.4): -2.1752393
• Log P: -2.175622
• Molar Refractivity: 37.4941 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.575

Product Information

• Purity: 95%