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850649-62-6 structure

Alogliptin benzoate

Iupac Name:2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,
4-dioxopyrimidin-1-yl]methyl]benzonitrile; benzoic acid
CAS No.:850649-62-6
EINECS(EC#): 691-730-4
Molecular Weight:461.51298
Molecular Formula:C25H27N5O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate (R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)benzonitrile monobenzoate 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile benzoate 2-[[6-[(3R)-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrilebenzoic acid 6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate 850649-62-6 AB1008522 AC-021 AKOS015917686 Alogliptin Alogliptin (Benzoate) Alogliptin benzoate Alogliptin benzoate (JAN/USAN) Alogliptin benzoate [USAN:JAN] alogliptin monobenzoate Alogliptin pound SYR-322 pound(c)benzoate Alogliptin, benzoate Alogliptin?SYR-322 alogliptin-syr-322 AM20090704 AN-6359 API0004995 AS-14073 BC202597 BCP08885 benzoic acid Benzoic acid--2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile (1/1) Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-, monobenzoate Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1) C18H21N5O2.C7H6O2 cc-281 CHEBI:72324 CHEMBL227529 CS-0761 D06553 DTXSID20582095 EEN99869SC FT-0686730 HY-A0023 I14-8828 J90037 MFCD09833195 Nesina Nesina (TN) Q27888443 SCHEMBL476231 SYR 322 SYR 322 benzoate SYR 322 benzoate SYR-322 benzoate SYR322 benzoate SYR-322 UNII-EEN99869SC Vipidia (TN) X4993

1.2 Inchi
InChI=1/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
1.3 InChkey
KEJICOXJTRHYAK-XFULWGLBSA-N
1.4 Canonical Smiles
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N.C1=CC=C(C=C1)C(=O)O
1.5 Isomers Smiles
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N.C1=CC=C(C=C1)C(=O)O
2. 3D Conformer
3. Properties
3.1 Appearance
white powder
3.2 Boiling Point
671.2°C at 760 mmHg
3.3 Flash Point
359.7°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:461.51298g/mol
  • Molecular Formula:C25H27N5O4
  • Exact Mass:461.206304
  • Monoisotopic Mass:461.206304
  • Complexity:726
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:131
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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