Azathioprine

C₉H₇N₇O₂SCAS 446-86-6277.26 g/mol

Open in Covalent MOL file

Nitro Sulfide

Properties

Molecular formula: C₉H₇N₇O₂S
Molar mass: 277.26 g/mol
Exact mass: 277.0382 Da
Melting point: 243.5 °C
pKa: 8.2
Water solubility: < 1 g/L (22.8 °C)
logP: 1.15Crippen estimate
Polar surface area: 115.4 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation88.8% of notifiers
H319 Causes serious eye irritation88.8% of notifiers
H335 May cause respiratory irritation87.9% of notifiers
H340 May cause genetic defects62.6% of notifiers
H350 May cause cancer100% of notifiers
H360 May damage fertility or the unborn child58.9% of notifiers

Aggregated from 107 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

446-86-6

SMILES

Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12

InChIKey

LMEKQMALGUDUQG-UHFFFAOYSA-N

InChI

InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

Weigh it out

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

Names and synonyms

20 names · show all

9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-
1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine
NSC 39084
Azothioprine
Imuran
6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine
6-(1-Methyl-4-nitromidazol-5-ylthio)purine
Muran
BW 57-322
Imurel
Imurek
Azathioprin
Azanin
Azoran
Azamune
Azathropine
Azafor
Azasan

Work with Azathioprine

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

Similar compounds

5-Chloro-1-methyl-4-nitroimidazole4897-25-042 % similar 6-Methylmercaptopurine50-66-842 % similar 6-Methoxy-9H-purine1074-89-131 % similar 5-Methyl-4-nitroimidazole14003-66-831 % similar 6-Dimethylaminopurine938-55-631 % similar 6-Mercaptopurine50-44-231 % similar Hypoxanthine68-94-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook