2-methylbutan-2-yl N-(2-isocyanatoethyl)carbamate

• ChemBase ID: 800632
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N(C(=O)OC(CC)(C)C)CCN=C=O
• Canonical SMILES: CCC(OC(=O)NCCN=C=O)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-4-9(2,3)14-8(13)11-6-5-10-7-12/h4-6H2,1-3H3,(H,11,13)
• InChIKey: ZGUAEBPRIZXAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutan-2-yl N-(2-isocyanatoethyl)carbamate
• IUPAC Traditional name: 2-methylbutan-2-yl N-(2-isocyanatoethyl)carbamate
• Synonyms: 1,1-DIMETHYLPROPYL 2-ISOCYANATOETHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.122497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1750164
• LogD (pH = 7.4): 1.1750164
• Log P: 1.1750164
• Molar Refractivity: 50.685 cm^3
• Polarizability: 19.775312 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%