2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride

• ChemBase ID: 103989
• Molecular Formular: C19H23Cl2N5O2
• Molecular Mass: 424.32422
• Monoisotopic Mass: 423.12288036
• SMILES: Cl.Cl.CN1CCN(CC1)CC(=O)n1c2c(cccc2)c(=O)[nH]c2cccnc12
• Canonical SMILES: CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2.Cl.Cl
• InChI: InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H
• InChIKey: FFNMBRCFFADNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride; 2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one dihydrochloride
• IUPAC Traditional name: pirenzepine dihydrochloride
• Synonyms: 5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride; Pirenzepine dihydrochloride; 5,11-Dihydro-11-[(4-methyl-1-piperazinyl)-acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one; PIRENZEPINE

Database IDs

• CAS Number: 29868-97-1; 28797-61-7
• EC Number: 249-907-5; 249-228-4
• MDL Number: MFCD00055214
• PubChem SID: 162090899; 24277863
• PubChem CID: 71405

CALCULATED PROPERTIES

• Acid pKa: 9.574185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1168518
• LogD (pH = 7.4): 0.55378336
• Log P: 0.85245126
• Molar Refractivity: 100.9257 cm^3
• Polarizability: 37.71037 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: UU7883000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM1(1128)

Product Information

• Purity: ≥98% (TLC)

DETAILS

MP Biomedicals - 02153789

Dihydrochloride
M1 muscarinic antagonist and anticholinergic

Sigma Aldrich - P7412

Biochem/physiol Actions
Selective M1 muscarinic acetylcholine receptor antagonist.
Caution
Hygroscopic; store desiccated at room temperature.