1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 35485
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: c1(nnn(c1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-9(5-7-16)17-8-10(11(18)19)14-15-17/h8-9H,4-7H2,1-3H3,(H,18,19)
• InChIKey: SFMQXOOIHUKDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid; 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 1119452-31-1
• MDL Number: MFCD12027299
• PubChem SID: 160998792
• PubChem CID: 25219694

CALCULATED PROPERTIES

• Acid pKa: 3.0240886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4501454
• LogD (pH = 7.4): -2.481073
• Log P: 0.99061453
• Molar Refractivity: 85.3541 cm^3
• Polarizability: 28.335936 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%