sodium 2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)acetate

• ChemBase ID: 85781
• Molecular Formular: C3H3N4NaO2S
• Molecular Mass: 182.13629
• Monoisotopic Mass: 181.98744064
• SMILES: n1(c(nnn1)S)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cn1nnnc1S.[Na+]
• InChI: InChI=1S/C3H4N4O2S.Na/c8-2(9)1-7-3(10)4-5-6-7;/h1H2,(H,8,9)(H,4,6,10);/q;+1/p-1
• InChIKey: HQPBCGYUKKDAHP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)acetate
• IUPAC Traditional name: sodium 2-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)acetate
• Synonyms: 5-Mercapto-1-tetrazoleacetic acid sodium salt; sodium 2-(5-mercapto-1H-tetrazol-1-yl)acetate; sodium 2-(5-mercapto-1H-1,2,3,4-tetrazol-1-yl)acetate; 5-巯基-(1H)-四氮唑-1-乙酸 钠盐

Database IDs

• CAS Number: 113221-74-2
• MDL Number: MFCD00082543
• PubChem SID: 162072897
• PubChem CID: 23683214

CALCULATED PROPERTIES

• Acid pKa: 2.787418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0548625
• LogD (pH = 7.4): -4.3549156
• Log P: -0.3918478
• Molar Refractivity: 57.9394 cm^3
• Polarizability: 12.807154 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Salt Data: Na+
• Empirical Formula (Hill Notation): C3H3N4NaO2S