N-methyl(tert-butoxy)carbohydrazide

• ChemBase ID: 141446
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: CC(C)(C)OC(=O)N(C)N
• Canonical SMILES: O=C(N(N)C)OC(C)(C)C
• InChI: InChI=1S/C6H14N2O2/c1-6(2,3)10-5(9)8(4)7/h7H2,1-4H3
• InChIKey: IHMQNZFRFVYNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N-methyltert-butoxycarbohydrazide
• Synonyms: 2-Methylcarbazic acid tert-butyl ester; N-(tert-Butoxycarbonyl)-N-methylhydrazine; N-Boc-N-methylhydrazine; 1-Boc-1-methylhydrazine; (tert-butoxy)-N-methylcarbohydrazide; 1-Boc-1-methylhydrazine; 2-甲基肼基甲酸叔丁酯; N-(叔丁氧羰基)-N-甲基肼; N-Boc-N-甲基肼; 1-Boc-1-甲基肼

Database IDs

• CAS Number: 21075-83-2
• MDL Number: MFCD05669700
• PubChem SID: 162235680
• PubChem CID: 3748280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56830317
• LogD (pH = 7.4): 0.57013935
• Log P: 0.57016283
• Molar Refractivity: 39.2759 cm^3
• Polarizability: 15.138 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C
• Density: 0.985 g/mL at 25 °C
• Refractive Index: n20/D 1.436
• Hydrophobicity(logP): 0.817

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H14N2O2

DETAILS

Sigma Aldrich - 699101

Packaging
5, 25 g in glass bottle