Saxagliptin hydrate

C₁₈H₂₇N₃O₃CAS 945667-22-1333.43 g/mol

Open in Covalent MOL file

Alcohol Amide Nitrile Primary amine

Properties

Molecular formula: C₁₈H₂₇N₃O₃
Molar mass: 333.43 g/mol
Exact mass: 333.2052 Da
logP: 0.33Crippen estimate
Polar surface area: 121.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction92.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84.6% of notifiers
H361 Suspected of damaging fertility or the unborn child76.9% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child15.4% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure84.6% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P302+P352, P304+P340, P318, P319, P321, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

945667-22-1

SMILES

N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O

InChIKey

AFNTWHMDBNQQPX-NHKADLRUSA-N

InChI

InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1

Weigh it out

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

Names and synonyms

2 names

2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, hydrate (1:1), (1S,3S,5S)-
Saxagliptin monohydrate

Work with Saxagliptin hydrate

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.

Saxagliptin361442-04-8Anhydrous

Similar compounds

Vildagliptin274901-16-537 % similar (αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid361442-00-431 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook