(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-aminium chloride

• ChemBase ID: 302149
• Molecular Formular: C10H13ClN2O4
• Molecular Mass: 260.67422
• Monoisotopic Mass: 260.05638459
• SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])[NH3+].[Cl-]
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])[NH3+].[Cl-]
• InChI: InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: BTHMRXRBXYHLRA-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-aminium chloride
• IUPAC Traditional name: (2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-aminium chloride
• Synonyms: H-Phe(4-NO2)-OMe.HCl; 4-Nitro-L-phenylalanine methyl ester hydrochloride; (S)-4-硝基苯丙氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 17193-40-7
• MDL Number: MFCD00135754
• Beilstein Number: 5176380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23028962
• LogD (pH = 7.4): 1.0476173
• Log P: 1.1634933
• Molar Refractivity: 67.4987 cm^3
• Polarizability: 21.853804 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 232°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36-43
• Safety Statements: 24-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 97%