2-amino-1-(2-phenylethyl)cyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 297976
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1ccc(cc1)CCC1(CCC1N)C(=O)O.Cl
• Canonical SMILES: NC1CCC1(CCc1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c14-11-7-9-13(11,12(15)16)8-6-10-4-2-1-3-5-10;/h1-5,11H,6-9,14H2,(H,15,16);1H
• InChIKey: DAJJHBAOPXVCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-phenylethyl)cyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-phenylethyl)cyclobutane-1-carboxylic acid hydrochloride
• Synonyms: (S)-2-(2-Phenylethyl)pyrrolidine-2-carboxylic acid hydrochloride; 2-(2-Phenylethyl)-L-proline hydrochloride; (S)-2-(2-苯基乙基)-DL-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658824
• PubChem SID: 180683507
• PubChem CID: 73995294

CALCULATED PROPERTIES

• Acid pKa: 4.0565114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03295596
• LogD (pH = 7.4): -0.020802073
• Log P: -0.020802246
• Molar Refractivity: 61.6149 cm^3
• Polarizability: 24.524565 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%