3-(1H-1,2,3,4-tetrazol-5-yl)-9H-10λ6-thioxanthene-9,10,10-trione hydrate

• ChemBase ID: 137910
• Molecular Formular: C14H10N4O4S
• Molecular Mass: 330.3186
• Monoisotopic Mass: 330.04227582
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1S2(=O)=O)c1[nH]nnn1.O
• Canonical SMILES: O=C1c2ccc(cc2S(=O)(=O)c2c1cccc2)c1nnn[nH]1.O
• InChI: InChI=1S/C14H8N4O3S.H2O/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14;/h1-7H,(H,15,16,17,18);1H2
• InChIKey: YRXFSKFCFQRWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-5-yl)-9H-10λ^6-thioxanthene-9,10,10-trione hydrate
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-yl)-10λ^6-thioxanthene-9,10,10-trione hydrate
• Synonyms: Doxantrazole; 3-(1H-Tetrazol-5-yl)-9H-thioxanthen-9-one 10,10-dioxide monohydrate; 四唑硫蒽酮; 3-(1H-四唑-5-基)-9H-硫代呫吨-9-酮-10,10-二氧化物 一水合物

Database IDs

• CAS Number: 56030-55-8
• EC Number: 257-397-0
• MDL Number: MFCD00167221
• PubChem SID: 24861406; 162232171
• PubChem CID: 11573471

CALCULATED PROPERTIES

• Acid pKa: 4.2198863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5585543
• LogD (pH = 7.4): 0.09429476
• Log P: 1.6947478
• Molar Refractivity: 91.4699 cm^3
• Polarizability: 31.081057 Å^3
• Polar Surface Area: 105.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C14H8N4O3S · H2O