methyl (2S)-2-[(2,4-dinitrophenyl)amino]propanoate

• ChemBase ID: 158592
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: C[C@@H](C(=O)OC)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COC(=O)[C@@H](Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3/t6-/m0/s1
• InChIKey: RXDDNUKGTCKLDT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2,4-dinitrophenyl)amino]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(2,4-dinitrophenyl)amino]propanoate
• Synonyms: N-(2,4-Dinitrophenyl)-L-alanine methyl ester

Database IDs

• CAS Number: 10420-63-0
• MDL Number: MFCD00051742
• PubChem SID: 24863142; 162252728
• PubChem CID: 18642980

CALCULATED PROPERTIES

• Acid pKa: 9.918092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1686182
• LogD (pH = 7.4): 2.1673841
• Log P: 2.168634
• Molar Refractivity: 66.2488 cm^3
• Polarizability: 23.582598 Å^3
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)
• Optical Rotation: [α]20/D -22°, c = 1 in toluene

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (O2N)2C6H3NHCH(CH3)CO2CH3