CAS 6377-14-6|CAS 641-36-1|R(-)-Apocodeine hydrochloride|(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17)...

General Information

Structure

Molecular Formula

C₁₈H₂₀ClNO₂

Molecular Mass

317.8099

Exact Mass

317.11825657

Charge

InChI

InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13;/h3-7,14,20H,8-10H2,1-2H3;1H/t14-;/m1./s1

InChIKey

NIWCFXFECXNXGD-PFEQFJNWSA-N

Canonic Smiles

COc1ccc2c(c1O)c1cccc3c1[C@@H](C2)N(C)CC3.Cl

Isomeric Smiles

CN1CCc2cccc3c2[C@H]1Cc1c3c(c(cc1)OC)O.Cl

Calculated Properties

JChem

Acid pKa

9.735198

H Acceptors

H Donor

LogD (pH = 5.5)

0.95085394

LogD (pH = 7.4)

2.6807487

Log P

3.1331258

Molar Refractivity

84.4704

Polarizability

33.55967

Polar Surface Area

32.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

R(-)-Apocodeine hydrochlorideR(-)-10-Methoxy-11-hydroxyaporphine hydrochlorideNSC 30523810-Methoxy-6aβ-aporphin-11-ol Monohydrochloride(R-(-)-Apocodeine Hydrochloride(6aR)-5,6,6a,7-Tetrahydro-10-methoxy-6-methyl-4H-dibenzo[de,g]quinolin-11-ol Hydrochloride

IUPAC name

(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol hydrochloride (9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol hydrochloride

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties

Safety Information

RTECS

CE1045000

Storage Temperature

2-8°C

Personal Protective Equipment

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

German water hazard class

MSDS Link

Download link

Pharmacology Properties

Gene Information

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

Physical Property

Solubility

H2O: soluble

alcohol: soluble (solutions containing 0.1% sodium metabisulfite or other antioxidant may be stored at 4°C for several days.)

Apperance

off-white solid

Optical Rotation

[α]22/D -43° in methanol(lit.)

Product Information

Certificate of Analysis

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

D003

Biochem/physiol Actions
Dopamine receptor agonist; apomorphine metabolite.
Caution
Photosensitive

TRC

A727100

A metabolite of Apomorphine (A727500). Dopamine receptor agonist. Emetic.

Molecule Details

References

PubChem Literature

From Data Sources

• Neumeyer, et al.: J. Med. Chem., 16, 1223 (1973)

• Fong, T., et al.: Cancer Res., 59, 99 (1973)

• Hayashi, Y., et al.: J. Biol. Chem., 278, 25166 (1973)

• O'Neill, J., et al.: Science, 320, 949 (1973)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

IUPAC name

IUPAC Traditional name

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Properties

Safety Information

RTECS

CE1045000

Storage Temperature

2-8°C

Personal Protective Equipment

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

German water hazard class

MSDS Link

Download link

Pharmacology Properties

Gene Information

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

Physical Property

Solubility

H2O: soluble

alcohol: soluble (solutions containing 0.1% sodium metabisulfite or other antioxidant may be stored at 4°C for several days.)

Apperance

off-white solid

Optical Rotation

[α]22/D -43° in methanol(lit.)

Product Information

Certificate of Analysis

Download link

Molecule Details

Sigma Aldrich

D003

Biochem/physiol Actions
Dopamine receptor agonist; apomorphine metabolite.
Caution
Photosensitive

TRC

A727100

A metabolite of Apomorphine (A727500). Dopamine receptor agonist. Emetic.

References

PubChem Literature

From Data Sources

• Neumeyer, et al.: J. Med. Chem., 16, 1223 (1973)

• Fong, T., et al.: Cancer Res., 59, 99 (1973)

• Hayashi, Y., et al.: J. Biol. Chem., 278, 25166 (1973)

• O'Neill, J., et al.: Science, 320, 949 (1973)

Bioactivity

PubChem BioAssay

Molecule

ID:131441