tert-butyl 3-[(E)-N'-hydroxycarbamimidoyl]-1H-indole-1-carboxylate

• ChemBase ID: 298764
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cn(c2c1cccc2)C(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C14H17N3O3/c1-14(2,3)20-13(18)17-8-10(12(15)16-19)9-6-4-5-7-11(9)17/h4-8,19H,1-3H3,(H2,15,16)
• InChIKey: DTQUHRRGQQEASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(E)-N'-hydroxycarbamimidoyl]-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(E)-N'-hydroxycarbamimidoyl]indole-1-carboxylate
• Synonyms: 1-Boc-indole-3-carboxamidoxime; 1-Boc-吲哚-3-甲胺肟

Database IDs

• MDL Number: MFCD20265288
• PubChem SID: 180684295
• PubChem CID: 73995864

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.343284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9732984
• LogD (pH = 7.4): 1.9821894
• Log P: 1.9823544
• Molar Refractivity: 74.8662 cm^3
• Polarizability: 29.869555 Å^3
• Polar Surface Area: 89.84 Å^2

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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-P501

Product Information

• Purity: 97%