tert-butyl (3S)-3-aminopiperidine-1-carboxylate

• ChemBase ID: 89090
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CCC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: AKQXKEBCONUWCL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
• Synonyms: (S)-1-Boc-3-Aminopiperidine; (S)-3-Amino-1-N-Boc-piperidine; tert-butyl (3S)-3-aminopiperidine-1-carboxylate; tert-Butyl (3S)-3-aminopiperidine-1-carboxylate; (3S)-3-Amino-1-(tert-butoxycarbonyl)piperidine; (3S)-3-Aminopiperidine, N1-BOC protected; (S)-1-Boc-3-piperidinamine; tert-Butyl (S)-3-amino-1-piperidinecarboxylate; (S)-(+)-3-Amino-1-Boc-piperidine; (S)-Boc-3-piperidinamine; tert-Butyl (R)-3-aminopiperidine-1-carboxylate; (S)-1-Boc-3-氨基哌啶; (S)-1-叔丁氧羰基-3-氨基哌啶; (S)-(+)-3-氨基-1-叔丁氧羰基哌啶; (S)-(+)-1-Boc-3-氨基哌啶

Database IDs

• CAS Number: 216854-23-8; 625471-18-3
• MDL Number: MFCD03094718
• PubChem SID: 162075976; 24851903
• PubChem CID: 1501975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C
• Density: 1.02
• Optical Rotation: [α]/D +29.5±3°, c = 1 in DMF
• Hydrophobicity(logP): 1.684

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 19929

Packaging
1 g in poly bottle