2-(1H-1,2,3,4-tetrazol-5-yl)acetic acid

• ChemBase ID: 13183
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: c1([nH]nnn1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nnn[nH]1
• InChI: InChI=1S/C3H4N4O2/c8-3(9)1-2-4-6-7-5-2/h1H2,(H,8,9)(H,4,5,6,7)
• InChIKey: JUNAPQMUUHSYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)acetic acid
• IUPAC Traditional name: 1H-1,2,3,4-tetrazol-5-ylacetic acid
• Synonyms: 2-(1H-tetrazol-5-yl)acetic acid; 1H-Tetrazole-5-acetic acid; (1H-Tetrazol-5-yl)-acetic acid; 1H-tetrazol-5-ylacetic acid; 1H-四唑-5-乙酸

Database IDs

• CAS Number: 21743-75-9
• EC Number: 244-563-2
• MDL Number: MFCD14702535; MFCD03094010
• PubChem SID: 24878294; 160976490
• PubChem CID: 89031

CALCULATED PROPERTIES

• Acid pKa: 3.0452206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0608397
• LogD (pH = 7.4): -5.7718644
• Log P: -0.7556712
• Molar Refractivity: 29.1034 cm^3
• Polarizability: 9.883074 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183 °C(lit.)
• Hydrophobicity(logP): -1.831

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C3H4N4O2

DETAILS

Sigma Aldrich - 544108

Packaging
1, 5 g in glass bottle