4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 297530
• Molecular Formular: C10H9N5OS
• Molecular Mass: 247.27636
• Monoisotopic Mass: 247.05278093
• SMILES: c1ccc2c(c1)N(C(=O)CS2)Cc1[nH]nnn1
• Canonical SMILES: O=C1CSc2c(N1Cc1nnn[nH]1)cccc2
• InChI: InChI=1S/C10H9N5OS/c16-10-6-17-8-4-2-1-3-7(8)15(10)5-9-11-13-14-12-9/h1-4H,5-6H2,(H,11,12,13,14)
• InChIKey: XCXZEKFJJCQKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-1,4-benzothiazin-3-one
• Synonyms: 4-(1H-Tetrazol-5-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one; 4-(1H-四唑-5-基甲基)-2H-1,4-苯并噻嗪-3(4H)-酮

Database IDs

• CAS Number: 874765-99-8
• MDL Number: MFCD01569354
• PubChem SID: 180683061
• PubChem CID: 24208802

CALCULATED PROPERTIES

• Acid pKa: 4.0985327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0632058
• LogD (pH = 7.4): -1.4565133
• Log P: 0.14666392
• Molar Refractivity: 66.5845 cm^3
• Polarizability: 24.078503 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A