CAS 635-46-1|tetrahydroquinoline|1,2,3,4-Tetrahydroquinoline|1,2,3,4-tetrahydroquinoline|THQ|1,2,3,4-Tetrahydroquinoline|1,2,3,4-四氢喹啉|1,2,3,4,-Tetrahydroquinoline|1,2,3,4-tetrahydroquinoline|Tet...

General Information

Structure

Molecular Formula

C₉H₁₁N

Molecular Mass

133.19034

Exact Mass

133.08914936

Charge

InChI

InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

InChIKey

LBUJPTNKIBCYBY-UHFFFAOYSA-N

Canonic Smiles

C1CCc2c(N1)cccc2

Isomeric Smiles

N1CCCc2ccccc12

Calculated Properties

JChem

LogD (pH = 7.4)

1.93

LogD (pH = 5.5)

1.84

Log P

1.93

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.88

Polar Surface Area

12.03

Polarizability

15.43

Molar Refractivity

44.16

LOG S

-1.41

Data Source

Names and Identifiers

Synonyms

1,2,3,4-Tetrahydroquinoline1,2,3,4-TetrahydroquinolineTHQ1,2,3,4-四氢喹啉1,2,3,4,-Tetrahydroquinoline1,2,3,4-Tetrahydrochinoline1,2,3,4-tetrahydroquinoline1,2,3,4-tetrahydroquinolineTetrahydroquinoline

IUPAC Traditional name

tetrahydroquinoline

IUPAC name

1,2,3,4-tetrahydroquinoline

Names and Identifiers

Registration numbers

Beilstein Number

116149

EC Number

211-237-6

PubChem SID

24888889162033382249019192489998085411833

MDL Number

MFCD00006693

CAS Number

635-46-1

PubChem CID

69460

PubMed Citation Links

NMRShiftDB Database

UniProt Database

CHEMBL

Gmelin ID

CompTox Database

BRENDA Database

Reaxys Registry

SureChEMBL Database

ACToR Database

CHEBI ID

Registration numbers

Properties

Pharmacology Properties

no known allergens

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

MP Biomedicals

05218990

MP Biomedicals Rare Chemical collection

Sigma Aldrich

W516007

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

T15504

Packaging
5, 100, 500 g in glass bottle

ChEBI

CHEBI:213323

A member of the class of quinolines that is the 1,2,3,4-tetrahydro derivative of quinoline.

Molecule Details

References

PubChem Literature

From Data Sources

• 2-Metallation can be effected in a one-pot sequence via the Li carbamate: J. Chem. Soc., Perkin 1, 17 (1989); cf Indole, A14427.

• 1,2,3,4-Tetrahydroquinoline derivatives are oxidized to N-hydroxy lactams by H₂O₂ in the presence of tungstate ion: J. Org. Chem., 55, 1744 (1990):

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC Traditional name

tetrahydroquinoline

IUPAC name

1,2,3,4-tetrahydroquinoline

Registration numbers

Beilstein Number

116149

EC Number

211-237-6

PubChem SID

24888889162033382249019192489998085411833

MDL Number

MFCD00006693

CAS Number

635-46-1

PubChem CID

69460

PubMed Citation Links

NMRShiftDB Database

UniProt Database

CHEMBL

Gmelin ID

CompTox Database

BRENDA Database

Reaxys Registry

SureChEMBL Database

ACToR Database

CHEBI ID

Molecule Details

MP Biomedicals Rare Chemical collection

Sigma Aldrich

W516007

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

T15504

Packaging
5, 100, 500 g in glass bottle

ChEBI

CHEBI:213323

A member of the class of quinolines that is the 1,2,3,4-tetrahydro derivative of quinoline.

References

PubChem Literature

From Data Sources

• 2-Metallation can be effected in a one-pot sequence via the Li carbamate: J. Chem. Soc., Perkin 1, 17 (1989); cf Indole, A14427.

• 1,2,3,4-Tetrahydroquinoline derivatives are oxidized to N-hydroxy lactams by H₂O₂ in the presence of tungstate ion: J. Org. Chem., 55, 1744 (1990):

Bioactivity

PubChem BioAssay

Properties

Pharmacology Properties

no known allergens

Molecule

ID:67647