tert-butyl 3-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 30940
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1CC(CN)CCC1)OC(C)(C)C
• Canonical SMILES: NCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3
• InChIKey: WPWXYQIMXTUMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-3-(aminomethyl)piperidine; tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate; 3-(Aminomethyl)piperidine, N1-BOC protected; tert-butyl 3-(aminomethyl)piperidine-1-carboxylate; 1-Boc-(3-Aminomethyl)piperidine; 1-Boc-3-aminomethylpiperidine; 3-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester; 3-Aminomethyl-1-Boc-piperidine; 3-氨甲基-1-Boc-哌啶

Database IDs

• CAS Number: 162167-97-7
• MDL Number: MFCD01317792
• PubChem SID: 160994247
• PubChem CID: 2756483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2056577
• LogD (pH = 7.4): -1.4924251
• Log P: 0.80364984
• Molar Refractivity: 59.7895 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.995 g/mL at 25 °C
• Refractive Index: n20/D 1.469
• Hydrophobicity(logP): 1.5

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-50/53; 36/37/38
• Safety Statements: 26-37; 26-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95%; 97%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 735736

Packaging
1 g in glass bottle