(2R)-2-[(5-fluoro-2,4-dinitrophenyl)amino]-3-methylbutanamide

• ChemBase ID: 157809
• Molecular Formular: C11H13FN4O5
• Molecular Mass: 300.2431232
• Monoisotopic Mass: 300.08699776
• SMILES: CC(C)[C@H](C(=O)N)Nc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])F
• Canonical SMILES: CC([C@H](C(=O)N)Nc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m1/s1
• InChIKey: ZTFFRKNPAXXEBL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(5-fluoro-2,4-dinitrophenyl)amino]-3-methylbutanamide
• IUPAC Traditional name: (2R)-2-[(5-fluoro-2,4-dinitrophenyl)amino]-3-methylbutanamide
• Synonyms: Nα-(2,4-Dinitro-5-fluorophenyl)-D-valinamide; Nα-(2,4-二硝基-5-氟苯基)-D-缬氨酰胺

Database IDs

• CAS Number: 210529-62-7
• MDL Number: MFCD00155643
• PubChem SID: 24866369; 162251946
• PubChem CID: 16212728

CALCULATED PROPERTIES

• Acid pKa: 9.774612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2459724
• LogD (pH = 7.4): 2.2442567
• Log P: 2.2459943
• Molar Refractivity: 72.5139 cm^3
• Polarizability: 25.6241 Å^3
• Polar Surface Area: 146.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C
• Optical Rotation: [α]20/D -14.0±1.5°, c = 2% in acetone

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (sum of enantiomers, HPLC)
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (HPLC)
• Empirical Formula (Hill Notation): C11H13FN4O5