N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride

• ChemBase ID: 154847
• Molecular Formular: C22H22Cl2N4O4
• Molecular Mass: 477.34048
• Monoisotopic Mass: 476.10181056
• SMILES: c1ccc2c(c1)CN(c1cc(ccc1O2)Cl)C(=O)NNC(=O)CCc1ccncc1.O.Cl
• Canonical SMILES: O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1ccncc1.O.Cl
• InChI: InChI=1S/C22H19ClN4O3.ClH.H2O/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15;;/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29);1H;1H2
• InChIKey: UEAWIGPAXPGSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride
• IUPAC Traditional name: N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrate hydrochloride
• Synonyms: 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide monohydrochloride hydrate; SC-51089 hydrate

Database IDs

• MDL Number: MFCD17215974
• PubChem SID: 162248985
• PubChem CID: 71312004

CALCULATED PROPERTIES

• Acid pKa: 9.382773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9521945
• LogD (pH = 7.4): 3.0630846
• Log P: 3.0688226
• Molar Refractivity: 112.3457 cm^3
• Polarizability: 43.250046 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H19ClN4O3·HCl · xH2O

DETAILS

Sigma Aldrich - PZ0138

Biochem/physiol Actions
SC-51089 is a selective EP1 prostanoid receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.