tert-butyl (2S)-2-amino-2-phenylacetate hydrochloride

• ChemBase ID: 288340
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: O=C(OC(C)(C)C)[C@@H](N)c1ccccc1.Cl
• Canonical SMILES: N[C@@H](c1ccccc1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;/h4-8,10H,13H2,1-3H3;1H/t10-;/m0./s1
• InChIKey: CBYKTKOQAVJTOU-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-2-phenylacetate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-2-phenylacetate hydrochloride
• Synonyms: (S)-tert-Butyl 2-amino-2-phenylacetate hydrochloride

Database IDs

• CAS Number: 161879-12-5
• PubChem SID: 180673871
• PubChem CID: 45073229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7718234
• LogD (pH = 7.4): 1.9104605
• Log P: 1.9888076
• Molar Refractivity: 58.936 cm^3
• Polarizability: 23.664742 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%