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747411-55-8 molecular structure
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5-chloro-2-(4-methylpiperazin-1-yl)aniline

ChemBase ID: 16066
Molecular Formular: C11H16ClN3
Molecular Mass: 225.71784
Monoisotopic Mass: 225.10327521
SMILES and InChIs

SMILES:
N1(c2c(cc(cc2)Cl)N)CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)c1ccc(cc1N)Cl
InChI:
InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKey:
YCISPNUGBJCZPW-UHFFFAOYSA-N

Cite this record

CBID:16066 http://www.chembase.cn/molecule-16066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(4-methylpiperazin-1-yl)aniline
IUPAC Traditional name
5-chloro-2-(4-methylpiperazin-1-yl)aniline
Synonyms
5-Chloro-2-(4-methyl-piperazin-1-yl)-phenylamine
5-chloro-2-(4-methylpiperazin-1-yl)aniline
CAS Number
747411-55-8
MDL Number
MFCD05270922
PubChem SID
160979373
PubChem CID
2104082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2104082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.49037054  LogD (pH = 7.4) 1.219025 
Log P 1.7035279  Molar Refractivity 66.0419 cm3
Polarizability 24.464659 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 155°C expand Show data source
Hydrophobicity(logP)
1.344 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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