Hydroxycotinine

Base Information

Chemical Name:Hydroxycotinine
CAS No.:34834-67-8
Deprecated CAS:27323-64-4,108450-02-8
Molecular Formula:C10H12 N2 O2
Molecular Weight:192.217
Hs Code.:2933990090
European Community (EC) Number:803-421-5
UNII:H7LH47Y29A
DSSTox Substance ID:DTXSID30873224
Nikkaji Number:J109.375D
Wikidata:Q27139424
Metabolomics Workbench ID:65498
ChEMBL ID:CHEMBL1614639
Mol file:34834-67-8.mol

Synonyms:1-methyl-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinone;3'-hydroxycotinine;3-hydroxycotinine;hydroxycotinine;trans-3'-hydroxycotinine

Suppliers and Price of Hydroxycotinine

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
trans-3''-HydroxyCotinine
25mg
$ 395.00

Sigma-Aldrich
trans-3’-Hydroxycotinine solution 1.0?mg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant?
1 mL
$ 116.00

Sigma-Aldrich
trans-3’-Hydroxycotinine solution 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
101-1ml
$ 112.00

Chemtos
TransHydroxycotinine(+/-)
50 mg
$ 1490.00

ChemScene
Hydroxycotinine ≥98.0%
1mg
$ 190.00

Cayman Chemical
trans-3'-Hydroxycotinine ≥98%
5mg
$ 158.00

Cayman Chemical
trans-3'-Hydroxycotinine ≥98%
1mg
$ 45.00

Cayman Chemical
trans-3'-Hydroxycotinine ≥98%
10mg
$ 270.00

American Custom Chemicals Corporation
TRANS-3'-HYDROXY COTININE 95.00%
5MG
$ 496.49

Total 21 raw suppliers

Chemical Property of Hydroxycotinine

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Melting Point:107-109°C
Boiling Point:416.5°Cat760mmHg
PKA:13.02±0.40(Predicted)
Flash Point:205.7°C
PSA：53.43000
Density:1.275g/cm³
LogP:0.28360
Storage Temp.:Hygroscopic, -20°C Freezer, Under Inert Atmosphere
XLogP3:-0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:192.089877630
Heavy Atom Count:14
Complexity:232

Purity/Quality:

98%,99%, ^*data from raw suppliers

trans-3''-HydroxyCotinine ^*data from reagent suppliers

Safty Information:

Pictogram(s): F,T
Hazard Codes:F,T
Statements: 11-23/24/25-39/23/24/25
Safety Statements: 16-36/37-45

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C(CC(C1=O)O)C2=CN=CC=C2
Isomeric SMILES:CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
Description trans-3’-Hydroxycotinine (3HC) is a product of CYP2A6 metabolism of the primary nicotine metabolite, cotinine . Cotinine has a longer metabolic half-life compared to 3HC (16 hours vs. 5 hours). The ratio of 3HC to cotinine, termed the nicotine metabolite ratio, correlates with nicotine clearance from the body and is used as a biomarker of CYP2A6 activity. This measure of nicotine metabolism has been used to study tobacco and secondhand smoke exposure as well as to develop pharmacological intervention strategies for smoking cessation.
Uses A metabolite of Nicotine. Carcinogen. trans-3''-Hydroxy Cotinine is a metabolite of Nicotine (N412450, (S)-(-)-Nicotine).

Technology Process of Hydroxycotinine

There total 15 articles about Hydroxycotinine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 7.0%

: 15569-85-4
cotinine

: 61192-50-5,75919-05-0
5-hydroxy-1-methyl-5-(3-pyridyl)-2-pyrrolidinone

: 34834-67-8,37096-14-3,61192-46-9,79581-34-3,108450-02-8,27323-64-4,223655-46-7
trans-3'-hydroxycotinine

Guidance literature:: With iodosylbenzene; (5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride; In dichloromethane;
DOI:10.1016/S0040-4039(00)97989-9

Reference yield:

: 146275-16-3
(3R,5S)-1-methyl-3-benzoyloxy-5-(3-pyridyl)pyrrolidin-2-one

: 34834-67-8,108450-02-8,27323-64-4,223655-46-7
trans-3'-Hydroxycotinine

Guidance literature:: With sodium hydroxide; In methanol; at 20 ℃; for 0.25h;
DOI:10.1016/j.tet.2004.08.023

Reference yield:

: 500-22-1
3-pyridinecarboxaldehyde

: 34834-67-8,108450-02-8,27323-64-4,223655-46-7
trans-3'-Hydroxycotinine

Guidance literature:: Multi-step reaction with 8 steps

1: 94 percent / toluene / 20 h / Heating

2: 80 percent / CH₂Cl₂ / 168 h / Heating

3: 76 percent / aq. HCl / ethanol / 5 h / 20 °C

4: H₂O / 2 h / 20 °C

5: 9.3 mg / Et₃SiH; CF₃CO₂H / CH₂Cl₂ / 0.5 h / Heating

6: 54 percent / H₂ / Pd/C / aq. ethanol / 1.5 h

7: DEAD; PPh₃ / toluene / 0.08 h / 20 °C

8: 6.0 mg / NaOH / methanol / 0.25 h / 20 °C

With hydrogenchloride; triethylsilane; sodium hydroxide; hydrogen; triphenylphosphine; trifluoroacetic acid; diethylazodicarboxylate; palladium on activated charcoal; In methanol; ethanol; dichloromethane; water; toluene; 7: Mitsunobu reaction;
DOI:10.1016/j.tet.2004.08.023