propan-2-yl 3-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 251682
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(C(=O)OC(C)C)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CC(=O)OC(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9(2)15-12(14)8-11(13)10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H
• InChIKey: IKISDTYQDRRPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: isopropyl 3-amino-3-phenylpropanoate hydrochloride
• Synonyms: isopropyl 3-amino-3-phenylpropanoate hydrochloride

Database IDs

• CAS Number: 100369-82-2
• MDL Number: MFCD07838441
• PubChem SID: 164307592
• PubChem CID: 14849729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0666647
• LogD (pH = 7.4): 0.34693322
• Log P: 1.7930545
• Molar Refractivity: 58.9221 cm^3
• Polarizability: 23.666126 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%
• Salt Data: HCl