(6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid bis(trifluoroacetic acid) hydrate

• ChemBase ID: 133065
• Molecular Formular: C35H36F6N4O8
• Molecular Mass: 754.6727592
• Monoisotopic Mass: 754.24373345
• SMILES: Cc1cc(ccc1N(C)C)Cn1cnc2c1C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C.O
• InChI: InChI=1S/C31H32N4O3.2C2HF3O2.H2O/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;2*3-2(4,5)1(6)7;/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38);2*(H,6,7);1H2/t28-;;;/m0.../s1
• InChIKey: PTSUEYBWHKDYBS-FPCIESGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid bis(trifluoroacetic acid) hydrate
• IUPAC Traditional name: (6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid bis(trifluoroacetic acid) hydrate
• Synonyms: S-(+)-1-[(4-(Dimethylamino)-3-methylphenyl)methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid di(trifluoroacetate) salt hydrate; PD 123,319 di(trifluoroacetate) salt hydrate

Database IDs

• CAS Number: 136676-91-0
• MDL Number: MFCD11046022
• PubChem SID: 162227342; 24898250
• PubChem CID: 71308630

CALCULATED PROPERTIES

• Acid pKa: 3.7872865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0319395
• LogD (pH = 7.4): 1.8827649
• Log P: 2.9305005
• Molar Refractivity: 148.8024 cm^3
• Polarizability: 56.302113 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble12 mg/mL
• Apperance: powder
• Optical Rotation: [α]22/D +8.6°, c = 0.87 in methanol(lit.)

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - P186

Biochem/physiol Actions
Potent and selective non-peptide AT2 angiotensin II receptor antagonist.
Caution
Hygroscopic
Legal Information
Sold with permission of Warner-Lambert Company.