tert-butyl 7-formyl-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 140245
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: CC(C)(C)OC(=O)N1CCc2c1c(ccc2)C=O
• Canonical SMILES: O=Cc1cccc2c1N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15/h4-6,9H,7-8H2,1-3H3
• InChIKey: KUYIMEZLCAWOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-formyl-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-butyl 7-formyl-2,3-dihydro-1H-indole-1-carboxylate; 1-(tert-Butoxycarbonyl)indoline-7-carboxaldehyde; N-Boc-indoline-7-carboxaldehyde; 1-(叔丁氧羰基)吲哚啉-7-甲醛; N-Boc-吲哚啉-7-甲醛

Database IDs

• CAS Number: 174539-67-4
• MDL Number: MFCD02187200
• PubChem SID: 24885665; 162234489
• PubChem CID: 1481360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5006638
• LogD (pH = 7.4): 2.500664
• Log P: 2.500664
• Molar Refractivity: 69.3597 cm^3
• Polarizability: 26.27586 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C
• Hydrophobicity(logP): 2.372

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319
• GHS Precautionary statements: P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C14H17NO3

DETAILS

Sigma Aldrich - 681911

Application
Useful bi-functional starter in indoline chemistry and natural product chemistry1,2
Packaging
1 g in glass bottle