tert-butyl 1H-1,2,4-triazole-1-carboxylate

• ChemBase ID: 156278
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: CC(C)(C)OC(=O)n1cncn1
• Canonical SMILES: O=C(n1ncnc1)OC(C)(C)C
• InChI: InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3
• InChIKey: XWUFRDJEUOAMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H-1,2,4-triazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 1,2,4-triazole-1-carboxylate
• Synonyms: 1-Boc-1H-1,2,4-triazole; 1-(tert-Butoxycarbonyl)1H-1,2,4-triazole; 1-叔丁氧基羰基-1H-1,2,4-三唑; 1-叔丁氧基羰基-1,2,4-三唑

Database IDs

• CAS Number: 41864-24-8
• EC Number: 255-570-5
• MDL Number: MFCD00042665
• Beilstein Number: 608511
• PubChem SID: 162250416; 24852254
• PubChem CID: 3716936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5839697
• LogD (pH = 7.4): 0.58397007
• Log P: 0.58397007
• Molar Refractivity: 43.619 cm^3
• Polarizability: 16.286573 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C
• Boiling Point: 75 °C/0.35 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (CHN)
• Empirical Formula (Hill Notation): C7H11N3O2

DETAILS

Sigma Aldrich - 20433

Other Notes
BOC-protecting group reagent1