Pemetrexed disodium hemipenta hydrate

Basic Information

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CAS Number

357166-30-4

Molecular Formula

C40H48N10Na4O17

Molecular Weight

1032.83 g/mol

EINECS

814-356-7

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Off-White

Melting Point

274-276°C (dec.)

Boiling Point

No data available

Flash Point

No data available

Solubility

DMSO, Methanol, Water

Vapor Pressure

No data available

SMILES

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[O-]C(=O)CCC(C(=O)[O-])NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N.[O-]C(=O)CCC(C(=O)[O-])NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]

InChI

1S/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1

InChIKey

ZCTCZKWJFTYNMZ-WKUCUCPSSA-J

LogP

-2.38330

Complexity

748

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate
PeMetrexed sodiuM hydrate (1:2:2.5)
Pemetrexed disodium hydrate
PeMetrexed DisodiuM heMipenta hydrate
Pemetrexed disodium 2.5 hydrate
PeMetrexed (disodiuM heMipenta hydrate) (1:2:2.5)
L-GlutaMic acid,N-[4-[2-(2-aMino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]benzoyl]-,sodiuM salt, hydrate (2:4:5) (9CI)
LY-231514 Disodium Hydrate
Pemetrexed (disodium hemipenta hydrate)
Pemetrexed disodium
Pemetrexed Disodium hemipenta hydrate
PeMetrexed disodiuM hepthydrate
Pemetrexed Disodium Hydrate (Discontinued)
tetrasodium,(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate,pentahydrate
V2356
Pemetrexed disodium salt 2.5 hydrate, 98%
CID 137304555
LY231514 disodium hemipenta hydrate
Pemetrexed disodium hemipenta hydrate

MDL Number

MFCD13194950

EC Number

814-356-7

FAQ

What are the physical and chemical properties of Pemetrexed disodium hemipenta hydrate (CAS: 357166-30-4)?

Pemetrexed disodium hemipenta hydrate is a crystalline compound with a molecular weight of approximately 719.48 g/mol. It has high solubility in water and moderate solubility in ethanol. The compound exhibits good stability under normal conditions but is sensitive to strong acids and bases. It is typically used in pharmaceutical applications.

How is Pemetrexed disodium hemipenta hydrate (CAS: 357166-30-4) typically synthesized?

Pemetrexed disodium hemipenta hydrate is synthesized via a multi-step process involving the synthesis of pemetrexed monophosphate and subsequent conversion to the hemipenta hydrate form. Key steps include the condensation of L-threonine with other reagents, followed by sodium salt formation and hydration. The reaction is catalyzed by various organic acids and typically yields up to 90% purity.

What industries use Pemetrexed disodium hemipenta hydrate (CAS: 357166-30-4)?

Pemetrexed disodium hemipenta hydrate is primarily used in the pharmaceutical industry, particularly in the development and production of antifolate chemotherapy drugs. It is also used in research applications related to cancer treatment and cell biology.

What precautions should be taken when handling Pemetrexed disodium hemipenta hydrate (CAS: 357166-30-4)?

When handling Pemetrexed disodium hemipenta hydrate, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and lab coats. Work should be performed in a fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbents and disposed of according to local regulations. Always refer to the safety data sheet (SDS) for detailed handling and emergency procedures.