Methotrexate-gamma-dimethylamide
Basic information
- CAS
71074-44-7- Standard SMILES
CN(C)C(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O- InChIKey
BHFZGVOUGIGQGR-HNNXBMFYSA-N- Molecular formula
- C22H27N9O4
- Average molar mass
- 481.5 g/mol
- Monoisotopic mass
- 481.21860038
Overview
structure given in first source
Names & identifiers
- Preferred name
- Methotrexate-gamma-dimethylamide
- IUPAC
- (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(dimethylamino)-5-oxopentanoic acid
- English name
- methotrexate-gamma-dimethylamide
- Molecular formula
- C22H27N9O4
- Molecular weight
- 481.51
Names & synonyms
71074-44-7Methotrexate-gamma-dimethylamideMxt-gamma-dmaRefChem:157039Methotrexate DimethylamideMethotrexate Dimethylamide (>90%)(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(dimethylamino)-5-oxopentanoic acidN2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-N5,N5-dimethyl-L-glutamine(S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)-5-(dimethylamino)-5-oxopentanoic acidMethotrexate Impurity 20NSC-281286UC96GAK6XY
Show more names
Methotrexate N,N-dimethylamide2-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzamido)-5-(di- methylamino)-5-oxopentanoic acid.
Methotrexate Impurity 20Methotrexate Dimethylamide (>85%)NSC 281286N2-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-N,N-dimethyl-L-glutamineIM182644L-Glutamine, N2-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-N,N-dimethyl-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(dimethylamino)-5-oxopentanoic acidL-Glutamine, N(sup 2)-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-N,N-dimethyl-
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 746
Physicochemical properties
- Density
- 1.422 · 1.422±0.06 g/cm3(Predicted)
- solubility
- Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.55 · 3.55±0.10(Predicted)
- color
- Dark Yellow to Dark Orange
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesMethotrexate Dimethylamide is an impurity of Methotrexate (M260675) which is a folic acid antagonist. Used as a antineoplastic and antirheumatic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…