5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-1,3-benzodiazole; but-2-enedioic acid

• ChemBase ID: 154829
• Molecular Formular: C17H19ClN4O5
• Molecular Mass: 394.80956
• Monoisotopic Mass: 394.10439741
• SMILES: CN1CCN(CC1)C(=O)c1[nH]c2ccc(cc2n1)Cl.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nc2c([nH]1)ccc(c2)Cl.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H15ClN4O.C4H4O4/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12;5-3(6)1-2-4(7)8/h2-3,8H,4-7H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)
• InChIKey: KOTJFAYEELTYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-1,3-benzodiazole; but-2-enedioic acid
• IUPAC Traditional name: 5-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-1,3-benzodiazole; butenedioic acid
• Synonyms: 1-[(5-Chloro-1H-benzimidazol-2-yl)carbonyl]-4-methylpiperazine maleate; VUF 6002 maleate; VUF6002 maleate; JNJ 10191584 maleate salt

Database IDs

• CAS Number: 869497-75-6
• MDL Number: MFCD09878266
• PubChem SID: 162248967
• PubChem CID: 71311996

CALCULATED PROPERTIES

• Acid pKa: 8.687286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15567766
• LogD (pH = 7.4): 1.2868727
• Log P: 1.2936554
• Molar Refractivity: 74.1724 cm^3
• Polarizability: 29.365562 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H15ClN4O ·C4H4O4

DETAILS

Sigma Aldrich - J3830

Biochem/physiol Actions
JNJ 10191584 maleate is a highly selective histamine H4 receptor silent antagonist.