tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 142961
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: CC(C)(C)OC(=O)N1CCCC=C1
• Canonical SMILES: O=C(N1CCCC=C1)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3
• InChIKey: VIBQTJLMJANION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,4-dihydro-2H-pyridine-1-carboxylate
• Synonyms: 1-N-Boc-1,2,3,4-tetrahydropyridine; 3,4-Dihydro-1(2H)-pyridinecarboxylic acid 1,1-dimethylethyl ester; N-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridine; tert-Butyl 3,4-dihydropyridine-1(2H)-carboxylate; N-Boc-3,4-dihydro-2H-pyridine; 3,4-Dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester; 1-N-Boc-1,2,3,4-四氢吡啶; 3,4-二氢-1(2H)-吡啶羧酸-1,1-二甲基乙基酯; 3,4-二氢吡啶-1(2H)-羧酸叔丁酯; N-(叔丁氧羰基)-1,2,3,4-四氢吡啶; N-Boc-3,4-二氢-2H-吡啶

Database IDs

• CAS Number: 131667-57-7
• MDL Number: MFCD00798175
• PubChem SID: 162237187
• PubChem CID: 10465102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9526597
• LogD (pH = 7.4): 1.9526597
• Log P: 1.9526597
• Molar Refractivity: 51.9236 cm^3
• Polarizability: 20.081154 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 0.988 g/mL at 25 °C
• Refractive Index: n20/D 1.477

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50
• Safety Statements: 45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400
• GHS Precautionary statements: P273-P301 + P310
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C10H17NO2

DETAILS

Sigma Aldrich - 715239

Packaging
1 g in glass bottle