Standard Compound Records

Database Entry: cq_08355

2D-Structure

3D-Structure

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Basic Information

Name:DCI;Dichloroisoproterenol
Synonyms:DCI;Dichloroisoproterenol;59-61-0;C11772;(1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol;(1R)-1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol
Molecular Weight:248.1489
Formula:C11H15Cl2NO
CAS:59-61-0
Isomeric SMILES:CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O
Canonical SMILES:CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O
InChI:InChI=1/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:361 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.32 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.83 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11772
PubChem SID:13936
PubChem CID:443400
ChemIDplus:
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
1C1262030,6,7,81123.7N_AN_AN_A
2C1272030,9,10,112123.7N_AN_AN_A
3C3211520,25,433126.5N_AN_AN_A
4C3201421,23,344130.5N_AN_AN_A
5C3221625,24,555128.5N_AN_AN_A
6C2282129,19,12,136650.9N_AN_AN_A
7C4251921,22,2988140.0N_AN_AN_A
8C4231720,24,1699132.0N_AN_AN_A
9C4241822,23,171010133.5N_AN_AN_A
10C3302326,27,19,157749.0N_AN_AN_A
11C3292228,25,18,14111172.4N_AN_AN_A
12N191328,30,21414N_AN_AN_AN_A
13O181229,11515N_AN_AN_AN_A
14Cl1610231212N_AN_AN_AN_A
15Cl1711241313N_AN_AN_AN_A
16H6626N_AN_A1.05N_AN_AN_A
17H7626N_AN_A1.05N_AN_AN_A
18H8626N_AN_A1.05N_AN_AN_A
19H9627N_AN_A1.05N_AN_AN_A
20H10627N_AN_A1.05N_AN_AN_A
21H11627N_AN_A1.05N_AN_AN_A
22H12728N_AN_A2.905N_AN_AN_A
23H13728N_AN_A3.155N_AN_AN_A
24H15930N_AN_A2.97N_AN_AN_A
25H14829N_AN_A4.74N_AN_AN_A
26H4421N_AN_A7.01N_AN_AN_A
27H3320N_AN_A7.14N_AN_AN_A
28H5522N_AN_A7.14N_AN_AN_A
29H2219N_AN_A2.0N_AN_AN_A
30H1118N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:247.053069529
C13N14 Mass data:258.089972745
C12N15 Mass data:248.050104422
C13N15 Mass data:259.087007638

Miscellanea

Order_Status:DONE
Organism:ko; map
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: