CAS 77630-01-4|R(-)-2,10,11-Trihydroxyaporphine hydrobromide|(9R)-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),...

General Information

Structure

Molecular Formula

C₁₇H₁₈BrNO₃

Molecular Mass

364.23372

Exact Mass

363.04700544

Charge

InChI

InChI=1S/C17H17NO3.BrH/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12;/h2-3,6,8,13,19-21H,4-5,7H2,1H3;1H/t13-;/m1./s1

InChIKey

SJXJEAQVHBGSDL-BTQNPOSSSA-N

Canonic Smiles

Oc1cc2CCN([C@H]3c2c(c1)c1c(C3)ccc(c1O)O)C.Br

Isomeric Smiles

CN1CCc2cc(cc3c2[C@H]1Cc1c3c(c(cc1)O)O)O.Br

Calculated Properties

JChem

Acid pKa

8.963132

H Acceptors

H Donor

LogD (pH = 5.5)

0.8373656

LogD (pH = 7.4)

2.444525

Log P

2.6307266

Molar Refractivity

81.969

Polarizability

32.211903

Polar Surface Area

63.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

R(-)-2,10,11-Trihydroxyaporphine hydrobromideR(-)-2-Hydroxyapomorphine hydrobromide

IUPAC name

(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol hydrobromide

IUPAC Traditional name

(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol hydrobromide

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

Storage Temperature

2-8°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Pharmacology Properties

Gene Information

human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

Physical Property

Solubility

methanol: soluble

H2O: moderately soluble (dissolve in oxygen-free boiled water containing 0.1% sodium metabisulfite or other antioxidants.)

ethanol: moderately soluble

dilute aqueous acid: moderately soluble

Optical Rotation

[α]21/546 -103.6°, c = 0.4 in methanol(lit.)

Apperance

gray to green small crystals

Product Information

Purity

>97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

D029

Biochem/physiol Actions
Dopamine receptor agonist.
Caution
Photosensitive and hygroscopic

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

R(-)-2,10,11-Trihydroxyaporphine hydrobromideR(-)-2-Hydroxyapomorphine hydrobromide

IUPAC name

(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol hydrobromide

IUPAC Traditional name

(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4,15-triol hydrobromide

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Properties

Safety Information

Storage Temperature

2-8°C

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Pharmacology Properties

Gene Information

human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

Physical Property

Solubility

methanol: soluble

H2O: moderately soluble (dissolve in oxygen-free boiled water containing 0.1% sodium metabisulfite or other antioxidants.)

ethanol: moderately soluble

dilute aqueous acid: moderately soluble

Optical Rotation

[α]21/546 -103.6°, c = 0.4 in methanol(lit.)

Apperance

gray to green small crystals

Product Information

Purity

>97%

Molecule Details

Sigma Aldrich

D029

Biochem/physiol Actions
Dopamine receptor agonist.
Caution
Photosensitive and hygroscopic

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:132070