N,N'-bis(propan-2-yl)[(4-nitrophenyl)methoxy]methanimidamide

• ChemBase ID: 158080
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: CC(C)N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)
• InChIKey: FYDMCLCYYCIDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(propan-2-yl)[(4-nitrophenyl)methoxy]methanimidamide
• IUPAC Traditional name: N,N'-diisopropyl(4-nitrophenyl)methoxymethanimidamide
• Synonyms: NBDI; 1,3-Diisopropyl-2-(4-nitrobenzyl)isourea; O-(4-Nitrobenzyl)-N,N′-diisopropylisourea; N,N′-Diisopropyl-O-(4-nitrobenzyl)isourea; O-(4-NITROBENZYL)-N,N'-DIISOPROPYLISOUREA; O-(4-硝基苯甲基)-N,N′-二异丙基异脲; 对硝基苯酰基,N,N-二异丙基脲; N,N′-二异丙基-O(4-硝基苄基)异脲

Database IDs

• CAS Number: 2978/11/2; 2978-11-2
• EC Number: 221-027-6
• MDL Number: MFCD00042046
• PubChem SID: 24863988; 162252216
• PubChem CID: 76317

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3081422
• LogD (pH = 7.4): 2.8271544
• Log P: 3.338273
• Molar Refractivity: 77.4768 cm^3
• Polarizability: 29.482372 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (CHN); 98%
• Grade: for HPLC derivatization
• abs.: Amax/275 nm 9600 (mol. abs.)(lit.)
• Empirical Formula (Hill Notation): C14H21N3O3

DETAILS

Sigma Aldrich - 38434

Other Notes
Chromogenic reagent used for liquid chromatographic analysis of carboxylic acids1,2,3