5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole

• ChemBase ID: 154273
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: CN1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
• InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole
• Synonyms: 1-[(5-Chloro-1H-indol-2-yl)carbonyl]-4-methyl-piperazine; JNJ7777120; JNJ 7777120; JNJ-7777120

Database IDs

• CAS Number: 459168-41-3
• MDL Number: MFCD04343337
• PubChem SID: 162248412
• PubChem CID: 4908365

CALCULATED PROPERTIES

• Acid pKa: 12.211812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39090863
• LogD (pH = 7.4): 1.636938
• Log P: 1.7411656
• Molar Refractivity: 76.7487 cm^3
• Polarizability: 30.236414 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: insoluble
• Apperance: white to off-white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: room temp

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C14H16N3OCl

DETAILS

Sigma Aldrich - J3770

Biochem/physiol Actions
JNJ7777120 is a potent, selective non-imidazole H4 histamine receptor antagonist.