(2S)-2-[(2,4-dinitrophenyl)amino]propanoic acid

• ChemBase ID: 102132
• Molecular Formular: C9H9N3O6
• Molecular Mass: 255.18426
• Monoisotopic Mass: 255.04913502
• SMILES: C[C@H](Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
• InChIKey: KKHLKORVTUUSBC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dinitrophenyl)amino]propanoic acid
• IUPAC Traditional name: N-(2,4-dinitrophenyl)alanine
• Synonyms: N-(2,4-Dinitrophenyl)-L-alanine; DNP-L-ALANINE

Database IDs

• CAS Number: 1655-52-3
• EC Number: 216-739-9
• PubChem SID: 162089542
• PubChem CID: 5464517

CALCULATED PROPERTIES

• Acid pKa: 2.4782608
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.88192546
• LogD (pH = 7.4): -1.4895202
• Log P: 2.02274
• Molar Refractivity: 61.4797 cm^3
• Polarizability: 21.550358 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100298

Crystalline