Standard Compound Records

Database Entry: cq_04052

2D-Structure

3D-Structure

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Basic Information

Name:Clonidine
Synonyms:Clonidine;1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro-;2,6-Dichloro-N-2-imidazolidinylidenebenzenamine;2-((2,6-Dichlorophenyl)imino)imidazolidine;2-(2,6-Dichloroanilino)-1,3-diazacyclopentene-(2);2-(2,6-Dichloroanilino)-2-imidazoline;2-(2,6-Dichlorophenylamino)-2-imidazoline;2-Imidazoline, 2-(2,6-dichloroanilino)-;4205-90-7;4205-91-8;57066-25-8;734571A;Adesipress;Benzenamine, 2,6-dichloro-N-2-imidazolidinylidene-;CCRIS 7787;CLONIDINE;Catapres-TTS;Catarpres;Catarpresan;Chlornidinum;Clonidin;Clonidina [INN-Spanish];Clonidine [USAN:BAN:INN];Clonidinum [INN-Latin];Duraclon;EINECS 224-119-4;HSDB 3040;M-5041T;SKF 34427;ST 155BS;ST-155-BS;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine
Molecular Weight:230.09386
Formula:C9H9Cl2N3
CAS:4205-90-7;4205-91-8;57066-25-8
Isomeric SMILES:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
Canonical SMILES:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
InChI:InChI=1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
Experimental Water Solubility:
Predicted Water Solubility:1.36E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.59 [HANSCH,C & LEO,AJ (1985)]
Predicted LogP(octanol-water):2.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06920
PubChem SID:163008
PubChem CID:2803
ChemIDplus:004205907
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151116,17,311121.5N_AN_AN_A
2C3161215,19,422127.5N_AN_AN_A
3C3171215,20,532127.5N_AN_AN_A
4C2231722,14,8,94448.6N_AN_AN_A
5C2221623,12,6,75448.6N_AN_AN_A
6C4191416,21,1066126.5N_AN_AN_A
7C4201417,21,1176126.5N_AN_AN_A
8C4211519,20,1388138.0N_AN_AN_A
9C4181314,12,1399163.0N_AN_AN_A
10N141023,18,21212N_AN_AN_AN_A
11N12822,181312N_AN_AN_AN_A
12N13921,18,11414N_AN_AN_AN_A
13Cl107191010N_AN_AN_AN_A
14Cl117201110N_AN_AN_AN_A
15H8623N_AN_A3.75N_AN_AN_A
16H9623N_AN_A3.75N_AN_AN_A
17H6522N_AN_A3.75N_AN_AN_A
18H7522N_AN_A3.75N_AN_AN_A
19H3315N_AN_A6.98N_AN_AN_A
20H4416N_AN_A7.3N_AN_AN_A
21H5417N_AN_A7.3N_AN_AN_A
22H2214N_AN_A8.69N_AN_AN_A
23H1113N_AN_A8.93N_AN_AN_A

Mass Spectra related

C12N14 Mass data:229.017352724
C13N14 Mass data:238.047546265
C12N15 Mass data:232.008457404
C13N15 Mass data:241.038650944

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug