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207233-98-5 molecular structure
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9-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl}-9H-carbazole hydrate dihydrochloride

ChemBase ID: 137941
Molecular Formular: C21H31Cl2N3O
Molecular Mass: 412.39634
Monoisotopic Mass: 411.18441799
SMILES and InChIs

SMILES:
C[C@@H]1CN(C[C@@H](N1)C)CCCn1c2ccccc2c2c1cccc2.O.Cl.Cl
Canonical SMILES:
C[C@@H]1CN(CCCn2c3ccccc3c3c2cccc3)C[C@@H](N1)C.O.Cl.Cl
InChI:
InChI=1S/C21H27N3.2ClH.H2O/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;;;/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;2*1H;1H2/t16-,17+;;;
InChIKey:
KBDPRNVDBYQTMS-HHIRZUMWSA-N

Cite this record

CBID:137941 http://www.chembase.cn/molecule-137941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl}-9H-carbazole hydrate dihydrochloride
IUPAC Traditional name
rimcazole hydrate dihydrochloride
Synonyms
Rimcazole
9-[3-(cis-3,5-Dimethyl-1-piperazinyl)propyl]carbazole dihydrochloride monohydrate
林卡唑
9-[3-(顺-3,5-二甲基-1-哌嗪基)丙基]咔唑 二盐酸盐 一水合物
CAS Number
207233-98-5
MDL Number
MFCD00149224
PubChem SID
162232201
24861408
PubChem CID
13131683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
346438 external link Add to cart Please log in.
Data Source Data ID
PubChem 13131683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.25522083  LogD (pH = 7.4) 1.0650376 
Log P 3.6903877  Molar Refractivity 100.8464 cm3
Polarizability 42.081173 Å3 Polar Surface Area 20.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
FE6224300 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... DRD3(1814)rat ... Slc6a2(20538), Slc6a3(24898), Slc6a4(25553) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C21H27N3 ·2HCl · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 346438 external link
Biochem/physiol Actions
Cocaine antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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