(2S)-2-[(2,4-dinitrophenyl)amino]-3-hydroxypropanoic acid

• ChemBase ID: 102731
• Molecular Formular: C9H9N3O7
• Molecular Mass: 271.18366
• Monoisotopic Mass: 271.04404964
• SMILES: OC[C@H](Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC[C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
• InChIKey: SBQZBOCQYMVLTC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dinitrophenyl)amino]-3-hydroxypropanoic acid
• IUPAC Traditional name: dnp-ser
• Synonyms: N-(2,4-Dinitrophenyl)-L-serine; DNP-L-SERINE; DNP-L-serine

Database IDs

• CAS Number: 1655-64-7
• EC Number: 216-745-1
• MDL Number: MFCD00038098
• PubChem SID: 24893535; 162088745
• PubChem CID: 96800

CALCULATED PROPERTIES

• Acid pKa: 2.4228075
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.9704432
• LogD (pH = 7.4): -2.5387244
• Log P: 0.9758299
• Molar Refractivity: 63.0234 cm^3
• Polarizability: 22.268305 Å^3
• Polar Surface Area: 161.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02102874

Crystalline