3-(propylamino)cyclobutane-1-carboxylic acid

• ChemBase ID: 235593
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: CCCNC1CC(C1)C(=O)O
• Canonical SMILES: CCCNC1CC(C1)C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-3-9-7-4-6(5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
• InChIKey: RNFKXTRZRIAKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056434
• PubChem SID: 164291503
• PubChem CID: 71755544

CALCULATED PROPERTIES

• Acid pKa: 4.487354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6852202
• LogD (pH = 7.4): -1.6527213
• Log P: -1.6530657
• Molar Refractivity: 42.0181 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.046

Product Information

• Purity: 95%