N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide

• ChemBase ID: 156048
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(cc2)Cl
• Canonical SMILES: CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
• InChI: InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide
• IUPAC Traditional name: N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide
• Synonyms: 2-Acetylhydrazide 10(11H)-carboxylic acid; 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid; SC 19220

Database IDs

• CAS Number: 19395-87-0
• MDL Number: MFCD02259329
• PubChem SID: 24278701; 162250186
• PubChem CID: 4336830

CALCULATED PROPERTIES

• Acid pKa: 9.374819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0075352
• LogD (pH = 7.4): 2.0035331
• Log P: 2.0075865
• Molar Refractivity: 85.1797 cm^3
• Polarizability: 32.743294 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL; H2O: insoluble
• Apperance: white solid
• Melting Point: 190-191 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PTGER1(5731)rat ... Ptger1(25637)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H14N3O3Cl

DETAILS

Sigma Aldrich - S3065

Biochem/physiol Actions
EP1 Prostanoid receptor antagonist