Gemcitabine hydrochloride

C₉H₁₂ClF₂N₃O₄CAS 122111-03-9299.66 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ether Phenol

Properties

Molecular formula: C₉H₁₂ClF₂N₃O₄
Molar mass: 299.66 g/mol
Exact mass: 299.0484 Da
Melting point: 287–292 °C
logP: -0.62Crippen estimate
Polar surface area: 111.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 2
Stereocentres: R, R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed11.3% of notifiers
H312 Harmful in contact with skin25.8% of notifiers
H315 Causes skin irritation12.9% of notifiers
H319 Causes serious eye irritation30.6% of notifiers
H340 May cause genetic defects25.8% of notifiers
H360 May damage fertility or the unborn child85.5% of notifiers
H361 Suspected of damaging fertility or the unborn child11.3% of notifiers

Aggregated from 62 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

122111-03-9

SMILES

Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1

InChIKey

OKKDEIYWILRZIA-OSZBKLCCSA-N

InChI

InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1

Weigh it out

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

Names and synonyms

8 names

Cytidine, 2′-deoxy-2′,2′-difluoro-, hydrochloride (1:1)
Cytidine, 2′-deoxy-2′,2′-difluoro-, monohydrochloride
LY 188011 hydrochloride
Gemzar
Gemsar
Gemcitera
GEMORAL
2′-Deoxy-2′,2′-difluorocytidine monohydrochloride

Work with Gemcitabine hydrochloride

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.

Gemcitabine95058-81-4Free base

Similar compounds

2'-Deoxy-2'-fluoro-2'-c-methylcytidine817204-33-471 % similar 2′-Deoxycytidine hydrochloride3992-42-561 % similar Cytarabine hydrochloride69-74-960 % similar Deoxycytidine951-77-956 % similar Cytarabine147-94-454 % similar Cytidine65-46-354 % similar 2′-Deoxy-2′-fluorocytidine10212-20-153 % similar Dideoxycytidine7481-89-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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