[(4-methoxyphenyl)methoxy]carbohydrazide

• ChemBase ID: 152173
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: COc1ccc(cc1)COC(=O)NN
• Canonical SMILES: NNC(=O)OCc1ccc(cc1)OC
• InChI: InChI=1S/C9H12N2O3/c1-13-8-4-2-7(3-5-8)6-14-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: JKBMMHKEAGEILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methoxy]carbohydrazide
• IUPAC Traditional name: (4-methoxyphenyl)methoxycarbohydrazide
• Synonyms: 4-Methoxybenzyl carbazate; 4-Methoxybenzyl hydrazinocarboxylate; (4-Methoxybenzyl)oxyhydrazine; 4-甲氧基苄氧基酰肼; 4-甲氧基苄基肼基甲酸酯

Database IDs

• CAS Number: 18912-37-3
• EC Number: 242-664-6
• MDL Number: MFCD00042817
• Beilstein Number: 2052164
• PubChem SID: 24878305; 162246318
• PubChem CID: 87847

CALCULATED PROPERTIES

• Acid pKa: 12.504345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8586326
• LogD (pH = 7.4): 0.8593172
• Log P: 0.859329
• Molar Refractivity: 51.6494 cm^3
• Polarizability: 19.879824 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C; 75-78 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 97%
• Empirical Formula (Hill Notation): C9H12N2O3

DETAILS

Sigma Aldrich - 53815

Other Notes
Starting material for the azide used to introduce the pMZ-amino protection which is removable under mild hydrolytic conditions1,2,3
Packaging
5 g in glass bottle

REFERENCES

• For use of the derived azide in N-protection, see: Chem. Ber., 95, 1 (1962).