Standard Compound Records

Database Entry: cq_04145

2D-Structure

3D-Structure

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Basic Information

Name:Isoproterenol
Synonyms:Isoproterenol;(+-)-Isoprenaline;(+-)-Isoproterenol;1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)- (9CI);1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanol;1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol;149-53-1;3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol;3-13-00-02387 (Beilstein Handbook Reference);4-(1-Hydroxy-2-((1-methylethyl)amino)ethyl)-1,2-benzenediol;46388-38-9;7683-59-2;Aludrin;Aludrine;Asiprenol;Asmalar;Assiprenol;BRN 2213857;Bellasthman;Benzyl alcohol, 3,4-dihydroxy-alpha-((isopropylamino)methyl)-;Bronkephrine;CCRIS 3081;DL(+-)-Isoproterenol;Dihydroxyphenylethanolisopropylamine;EINECS 231-687-7;Epinephrine isopropyl homolog;ICI 46399;ISOPROTERENOL;Isadrine;Isonorene;Isonorin;Isoprenalin;Isoprenalina [INN-Spanish];Isoprenaline;Isoprenalinum [INN-Latin];Isopropydrin;Isopropyl noradrenaline;Isopropyladrenaline;Isopropylaminomethyl-3,4-dihydroxyphenyl carbinol;Isopropylarterenol;Isopropylnorepinephrine;Isoproterenolum;Isorenin;Lomupren;N-Isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine;N-Isopropylnoradrenaline;N-Isopropylnorepinephrine;NSC 33791;NSC 9975;Neo-epinine;Neodrenal;Norisodrine;Novodrin;Proternol;Protocatechuyl alcohol, alpha-(isopropylaminomethyl)-;Racemic isoprenaline;Racemic isoproterenol;Respifral;Saventrine;Vapo-N-Iso;WIN 5162;alpha-(Isopropylaminomethyl)protocatechuyl alcohol;dl-Isadrine;4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
Molecular Weight:211.25758
Formula:C11H17NO3
CAS:149-53-1;46388-38-9;7683-59-2
Isomeric SMILES:CC(C)NCC(C1=CC(=C(C=C1)O)O)O
Canonical SMILES:CC(C)NCC(C1=CC(=C(C=C1)O)O)O
InChI:InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4.07E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.21 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07056
PubChem SID:166870
PubChem CID:3779
ChemIDplus:007683592
CHEBI:6046
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
1C1282232,8,9,101123.7N_AN_AN_A
2C1292232,11,12,132123.7N_AN_AN_A
3C3231722,27,633121.0N_AN_AN_A
4C3221623,25,544117.5N_AN_AN_A
5C3241827,26,755114.0N_AN_AN_A
6C2302331,21,14,156650.9N_AN_AN_A
7C4272123,24,3188134.5N_AN_AN_A
8C4251922,26,1899146.0N_AN_AN_A
9C4262024,25,191010147.5N_AN_AN_A
10C3322528,29,21,177749.0N_AN_AN_A
11C3312430,27,20,16111173.2N_AN_AN_A
12N211530,32,41212N_AN_AN_AN_A
13O181225,11313N_AN_AN_AN_A
14O191326,21414N_AN_AN_AN_A
15O201431,31515N_AN_AN_AN_A
16H8828N_AN_A1.05N_AN_AN_A
17H9828N_AN_A1.05N_AN_AN_A
18H10828N_AN_A1.05N_AN_AN_A
19H11829N_AN_A1.05N_AN_AN_A
20H12829N_AN_A1.05N_AN_AN_A
21H13829N_AN_A1.05N_AN_AN_A
22H14930N_AN_A2.905N_AN_AN_A
23H15930N_AN_A3.155N_AN_AN_A
24H171132N_AN_A2.97N_AN_AN_A
25H161031N_AN_A4.74N_AN_AN_A
26H6623N_AN_A6.58N_AN_AN_A
27H5522N_AN_A6.49N_AN_AN_A
28H7724N_AN_A6.49N_AN_AN_A
29H4421N_AN_A2.0N_AN_AN_A
30H1118N_AN_A9.83N_AN_AN_A
31H2219N_AN_A9.83N_AN_AN_A
32H3320N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:211.120843417
C13N14 Mass data:222.157746633
C12N15 Mass data:212.11787831
C13N15 Mass data:223.154781526

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_08292|
Comments: drug