methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 102933
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
• InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: FPL 64176; FPL 64176; 2,5-Dimethyl-4-[2-(phenylmethyl)benzoyl]-1H-pyrrole-3-carboxlic acid methyl ester

Database IDs

• CAS Number: 120934-96-5
• MDL Number: MFCD00274043
• PubChem SID: 24277836; 162089287
• PubChem CID: 3423

CALCULATED PROPERTIES

• Acid pKa: 11.41031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.006876
• LogD (pH = 7.4): 5.0068393
• Log P: 5.0068765
• Molar Refractivity: 103.4542 cm^3
• Polarizability: 39.006535 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL (Solutions should be freshly prepared.); H2O: insoluble
• Apperance: white to beige powder

Safety Information

• Storage Condition: desiccated; protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Cacnb3(25297)

Product Information

• Purity: ≥98% (HPLC); 98%

DETAILS

MP Biomedicals - 02119127

Purity: 98%
EC₅0=0.2μM.
Induces a contractile response in cardiac and vascular smooth muscle.

Sigma Aldrich - F131

Biochem/physiol Actions
Potent Ca2+ channel (L-type) activator.
Caution
Photosensitive
Legal Information
Manufactured and sold with permission from Astra Charnwood.