N,N'-bis(propan-2-yl)methoxymethanimidamide

• ChemBase ID: 150698
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: CC(C)N/C(=N/C(C)C)/OC
• Canonical SMILES: CO/C(=N\C(C)C)/NC(C)C
• InChI: InChI=1S/C8H18N2O/c1-6(2)9-8(11-5)10-7(3)4/h6-7H,1-5H3,(H,9,10)
• InChIKey: PUVRRPLSJKDMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(propan-2-yl)methoxymethanimidamide
• IUPAC Traditional name: N,N'-diisopropylmethoxymethanimidamide
• Synonyms: N,N′-Diisopropyl-O-methylisourea; o-Methyl-N,N′-diisopropylisourea; O-Methyl-N,N′-diisopropylisourea; N,N′-Diisopropyl-O-methylisourea; N,N′-二异丙基-O-甲基异脲; 邻甲基-N,N′-二异丙基异脲; O-甲基-N,N′-二异丙基异脲; N,N′-二异丙基-O-甲基异脲

Database IDs

• CAS Number: 54648-79-2
• EC Number: 259-275-2
• MDL Number: MFCD00008866
• Beilstein Number: 1753052
• PubChem SID: 162244859; 24853565
• PubChem CID: 383824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39326856
• LogD (pH = 7.4): 1.117036
• Log P: 1.6738157
• Molar Refractivity: 46.5437 cm^3
• Polarizability: 18.01855 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52 °C/0.1 mmHg(lit.); 50-52 °C/10 mmHg
• Flash Point: 35 °C; 95 °F
• Density: 0.871 g/mL at 25 °C(lit.); 0.872 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.436; n20/D 1.436(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2CHNHC(OCH3)=NCH(CH3)2

DETAILS

Sigma Aldrich - 226408

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 66638

Other Notes
Reagent for the methylation of carboxylic acids, phenols, thiols, β-diketones, amino acids and amines1,2,3; Review4