methyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride

• ChemBase ID: 797328
• Molecular Formular: C10H13ClN2O5
• Molecular Mass: 276.67362
• Monoisotopic Mass: 276.05129921
• SMILES: Cl.C(=O)([C@H](Cc1cc(c(cc1)O)[N+](=O)[O-])N)OC
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N.Cl
• InChI: InChI=1S/C10H12N2O5.ClH/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16;/h2-3,5,7,13H,4,11H2,1H3;1H/t7-;/m0./s1
• InChIKey: AMVNGOTVSFKWFB-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride
• Synonyms: (S)-Methyl 2-aMino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride

Database IDs

• CAS Number: 54996-28-0

CALCULATED PROPERTIES

• Molar Refractivity: 58.1868 cm^3
• Polarizability: 22.567888 Å^3
• Polar Surface Area: 115.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.3891015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4591838
• LogD (pH = 7.4): 0.020826833
• Log P: 0.18439814

PROPERTIES

Product Information

• Purity: 97%