{[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbohydrazide

• ChemBase ID: 152702
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: CC(C)(c1cc(cc(c1)OC)OC)OC(=O)NN
• Canonical SMILES: NNC(=O)OC(c1cc(OC)cc(c1)OC)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-12(2,18-11(15)14-13)8-5-9(16-3)7-10(6-8)17-4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: RDYVDEBOFNOSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbohydrazide
• IUPAC Traditional name: [2-(3,5-dimethoxyphenyl)propan-2-yl]oxycarbohydrazide
• Synonyms: 3,5-Dimethoxy-α,α-dimethylbenzyl carbazate; 3,5-二甲氧基-α,α-二甲基肼甲苯

Database IDs

• CAS Number: 39508-00-4
• EC Number: 254-477-7
• MDL Number: MFCD00153497
• Beilstein Number: 2465007
• PubChem SID: 162246845; 24886869
• PubChem CID: 2801738

CALCULATED PROPERTIES

• Acid pKa: 12.374411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3981153
• LogD (pH = 7.4): 1.3987966
• Log P: 1.3988094
• Molar Refractivity: 67.1696 cm^3
• Polarizability: 26.08611 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C

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: -20°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C12H18N2O4

DETAILS

Sigma Aldrich - 75732

Other Notes
The azide is prepared to introduce the Ddz protection, an N-protecting group labile toward weak acids and irradiation.1
Packaging
5 g in poly bottle