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869497-75-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:154829 http://www.chembase.cn/molecule-154829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
869497-75-6
MDL Number
MFCD09878266
PubChem SID
162248967
PubChem CID
71311996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
J3830 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.687286  H Acceptors
H Donor LogD (pH = 5.5) 0.15567766 
LogD (pH = 7.4) 1.2868727  Log P 1.2936554 
Molar Refractivity 74.1724 cm3 Polarizability 29.365562 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
off-white to light tan powder expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H15ClN4O ·C4H4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - J3830 external link
Biochem/physiol Actions
JNJ 10191584 maleate is a highly selective histamine H4 receptor silent antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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