2-amino-1-benzylcyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 297971
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1ccc(cc1)CC1(CCC1N)C(=O)O.Cl
• Canonical SMILES: NC1CCC1(Cc1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c13-10-6-7-12(10,11(14)15)8-9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H,14,15);1H
• InChIKey: SJCDYHSGISETDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-benzylcyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-amino-1-benzylcyclobutane-1-carboxylic acid hydrochloride
• Synonyms: (R)-2-Benzylpyrrolidine-2-carboxylic acid hydrochloride; 2-Benzyl-L-proline hydrochloride; (R)-2-苄基-DL-脯氨酸盐酸盐

Database IDs

• CAS Number: 86116-84-9
• MDL Number: MFCD16660381
• PubChem SID: 180683502
• PubChem CID: 73995292

CALCULATED PROPERTIES

• Acid pKa: 3.9952939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47586524
• LogD (pH = 7.4): -0.4655123
• Log P: -0.46537054
• Molar Refractivity: 57.0139 cm^3
• Polarizability: 22.682568 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272°C
• Optical Rotation: -33 (c=1 in 1N HCl)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%