tert-butyl 3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 141520
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1nccc2)CN(C)C
• Canonical SMILES: CN(Cc1cn(c2c1cccn2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-10-11(9-17(4)5)12-7-6-8-16-13(12)18/h6-8,10H,9H2,1-5H3
• InChIKey: ZNJZRJCULHGHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 1-tert-Butoxycarbonyl-3-[(dimethylamino)methyl]-7-azaindole; 3-Dimethylaminomethyl-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 1-Boc-3-[(dimethylamino)methyl]-7-azaindole; 1-叔丁氧羰基-3-[(二甲氨基)甲基]-7-氮杂吲哚; 3-二甲氨基甲基-吡咯并[2,3-b]吡啶-1-羧酸叔丁酯; 1-Boc-3-[(二甲氨基)甲基]-7-氮杂吲哚

Database IDs

• CAS Number: 144657-65-8
• MDL Number: MFCD11044869
• PubChem SID: 162235754
• PubChem CID: 49758972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75266474
• LogD (pH = 7.4): 0.99095356
• Log P: 2.156254
• Molar Refractivity: 78.1824 cm^3
• Polarizability: 30.97376 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-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: 97%
• Empirical Formula (Hill Notation): C15H21N3O2

DETAILS

Sigma Aldrich - 699209

Packaging
1 g in glass bottle