Alogliptin benzoate

C₂₅H₂₇N₅O₄CAS 850649-62-6461.52 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile Primary amine Tertiary amine

Properties

Molecular formula: C₂₅H₂₇N₅O₄
Molar mass: 461.52 g/mol
Exact mass: 461.2063 Da
logP: 1.78Crippen estimate
Polar surface area: 134.3 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P319, P330, P501

Identifiers

CAS number

850649-62-6

SMILES

Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1

InChIKey

KEJICOXJTRHYAK-XFULWGLBSA-N

InChI

InChI=1S/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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)
Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate
SYR 322
Nesina

Work with Alogliptin benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzoic acid65-85-0Free acid Alogliptin850649-61-5Free base Denatonium3734-33-6Salt Sodium benzoate532-32-1Salt Ammonium benzoate1863-63-4Salt Calcium benzoate2090-05-3Salt Potassium benzoate582-25-2Salt Rizatriptan benzoate145202-66-0Salt Mercury benzoate583-15-3Salt Silver benzoate532-31-0Salt Ferric benzoate14534-87-3Salt Zinc benzoate553-72-0Salt

Similar compounds

Trelagliptin865759-25-768 % similar Trelagliptin succinate1029877-94-867 % similar Linagliptin668270-12-033 % similar 5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-dihydroxybutanedioate239463-85-530 % similar 2-Cyano-D-phenylalanine263396-41-430 % similar L-2-Cyanophenylalanine263396-42-530 % similar (R)-3-Amino-1-N-cbz-piperidine1044560-96-430 % similar Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook