1H-1,2,3-benzotriazol-1-ol hydrate

• ChemBase ID: 68942
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1(nnc2c1cccc2)O.O
• Canonical SMILES: On1nnc2c1cccc2.O
• InChI: InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
• InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-1-ol hydrate
• IUPAC Traditional name: hydroxybenzotriazole hydrate
• Synonyms: Benzotriazol-1-ol Hydrate; 1-Hydroxy-1H-benzotriazole Hydrate; 1-Oxy-benztriazol Hydrate; 1-Hydroxybenzotriazole Hydrate; 1H-1,2,3-Benzotriazol-1-ol hydrate; HOBt Hydrate; 1-Hydroxybenzotriazole hydrate; HOBt 一水合物; 1-羟基苯并三氮唑 水合物

Database IDs

• CAS Number: 80029-43-2; 123333-53-9
• EC Number: 219-989-7
• MDL Number: MFCD00065690
• Beilstein Number: 4515
• PubChem SID: 24849666; 162034672; 24879005; 24879008
• PubChem CID: 2796029

CALCULATED PROPERTIES

• Acid pKa: 6.879821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61130553
• LogD (pH = 7.4): 2.3284598E-4
• Log P: 0.6289771
• Molar Refractivity: 46.142 cm^3
• Polarizability: 14.381903 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble0.1 g/mL, clear; DMF: soluble100 mg/mL, clear; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 155-157°C; 155-158 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F)
• UN Number: 3380
• German water hazard class: nwg
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 1-11-44
• Safety Statements: 26-37-60
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210; P210-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3380 4.1/PG 1
• Supplemental Hazard Statements: Explosive when dry., Risk of explosion if heated under confinement.

Product Information

• Purity: ≥97.0% (T); ≥99.0% (HPLC); 95+%; 97%; 97.0-103.0% (T); 98%
• Grade: puriss.
• Impurities: ~12% water; ≥20% water; 11-13% water
• Quality: synthesis grade; wetted with not less than 20 wt. % water
• Empirical Formula (Hill Notation): C6H5N3O · xH2O

DETAILS

Sigma Aldrich - 157260

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Additive used in oligonucleotide couplings1,2 and in racemization-free peptide couplings.3,4
Packaging
25, 100, 250 g in glass bottle

Sigma Aldrich - 711489

Application
Additive used in oligonucleotide couplings1,2 and in racemization-free peptide couplings.3,4
Packaging
50, 250 g in poly bottle

Sigma Aldrich - 54802

Other Notes
Widely used additive to decrease racemization in the carbodiimide peptide coupling;1 Racemization-free condensation of peptide fragments2,3

Toronto Research Chemicals - H829500

A common additive for peptide coupling.