Tìm theo
Benzoylecgonine
Các tên gọi khác (7 ) :
  • (-)-benzoylecgonine
  • Benzoylecgonine hydrate
  • Benzoylecgonine solution
  • Benzoylecogonine
  • Ecgonine benzoate
  • O-benzoyl-(-)-ecgonine
  • O-benzoylecgonine
Thuốc Gốc
Small Molecule
CAS: 519-09-5
ĐG : Cambridge Isotope Laboratories Inc. , http://www.isotope.com
CTHH: C16H19NO4
PTK: 289.3264
Benzoylecgonine is the major metabolite of cocaine. It is formed by hydrolysis of cocaine in the liver, catalysed by carboxylesterases. It is excreted in the urine of cocaine users after processing in the liver. [Wikipedia]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H19NO4
Phân tử khối
289.3264
Monoisotopic mass
289.131408101
InChI
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChI Key
InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N
IUPAC Name
(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Traditional IUPAC Name
benzoylecgonine
SMILES
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(O)=O)N2C
Độ tan chảy
195 °C
Độ hòa tan
3.82e+00 g/l
logP
-0.59
logS
-1.9
pKa (strongest acidic)
3.15
pKa (Strongest Basic)
9.54
PSA
66.84 Å2
Refractivity
76.39 m3·mol-1
Polarizability
29.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Dữ Kiện Thương Mại
Đóng gói
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01515
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448223
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508112
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C10847
ChemSpider
http://www.chemspider.com/Chemical-Structure.395095.html
Wikipedia
http://en.wikipedia.org/wiki/Benzoylecgonine
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