tert-butyl 4-azidopiperidine-1-carboxylate

• ChemBase ID: 59410
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: C(=O)(N1CCC(N=[N+]=[N-])CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N=[N+]=[N-])OC(C)(C)C
• InChI: InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)14-6-4-8(5-7-14)12-13-11/h8H,4-7H2,1-3H3
• InChIKey: NKZZRYWSQYJWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-azidopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-azidopiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-azidopiperidine-1-carboxylate

Database IDs

• CAS Number: 180695-80-1
• MDL Number: MFCD16040162
• PubChem SID: 162064173
• PubChem CID: 11458794

CALCULATED PROPERTIES

• Acid pKa: 4.6788697
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.114673
• LogD (pH = 7.4): 1.114673
• Log P: 1.2287186
• Molar Refractivity: 59.7053 cm^3
• Polarizability: 22.643883 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.041

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%