tert-butyl (2S)-2-methylpiperidine-1-carboxylate

• ChemBase ID: 147313
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C[C@H]1CCCCN1C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2/c1-9-7-5-6-8-12(9)10(13)14-11(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: DHJKRRZIUOQEFW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-methylpiperidine-1-carboxylate
• Synonyms: (S)-(+)-N-tert-(Butoxycarbonyl)-2-methylpiperidine; (S)-(+)-N-(Boc)-2-methylpiperidine; (S)-(+)-N-叔-(丁氧羰基)-2-甲基哌啶; (S)-(+)-N-(叔丁氧羰基)-2-甲基哌啶

Database IDs

• CAS Number: 183903-99-3
• MDL Number: MFCD06799025
• PubChem SID: 162241503; 24874127
• PubChem CID: 11019870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3572557
• LogD (pH = 7.4): 2.3572557
• Log P: 2.3572557
• Molar Refractivity: 56.2493 cm^3
• Polarizability: 22.16354 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-56 °C/0.05 mmHg(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 0.937 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)
• Optical Rotation: [α]20/D +46°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H21NO2

DETAILS

Sigma Aldrich - 522880

Packaging
1 g in glass bottle