(2E)-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoic acid hydrate hydrochloride

• ChemBase ID: 132922
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: c1cc(ccc1Cn1ccnc1)/C=C/C(=O)O.O.Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1.O.Cl
• InChI: InChI=1S/C13H12N2O2.ClH.H2O/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;;/h1-8,10H,9H2,(H,16,17);1H;1H2/b6-5+
• InChIKey: OWIZTYOMGVTSDP-TXOOBNKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoic acid hydrate hydrochloride
• IUPAC Traditional name: ozagrel hydrate hydrochloride
• Synonyms: (E)-3-[4-(Imidazol-1-ylmethyl)phenyl]propenoic acid hydrochloride hydrate; OKY-046; Ozagrel hydrochloride hydrate

Database IDs

• CAS Number: 78712-43-3
• MDL Number: MFCD00911569
• PubChem SID: 24897942; 162227199
• PubChem CID: 5282439

CALCULATED PROPERTIES

• Acid pKa: 4.2126107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1445775
• LogD (pH = 7.4): 0.42113405
• Log P: 1.1854364
• Molar Refractivity: 65.524 cm^3
• Polarizability: 24.360437 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white to off-white solid

Safety Information

• RTECS: UD3380000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - O1385

Biochem/physiol Actions
Ozagrel is a selective thromboxane A2 synthase (TXA2) inhibitor.