Diethyl methotrexate
Basic information
- CAS
43170-88-3- Standard SMILES
CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC- InChIKey
MZRRIAJJDAPQRO-KRWDZBQOSA-N- Molecular formula
- C24H30N8O5
- Average molar mass
- 510.5 g/mol
- Monoisotopic mass
- 510.23391606
Names & identifiers
- Preferred name
- Diethyl methotrexate
- IUPAC
- diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
- English name
- diethyl N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamate
- Molecular formula
- C24H30N8O5
- Molecular weight
- 510.55
Names & synonyms
Methotrexate diethyl ester43170-88-3Diethyl methotrexateJTM482599ZDiethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamateEINECS 256-127-9DTXSID20195760EC 256-127-9DIETHYL N-[4-[[(2,4-DIAMINO-6-PTERIDINYL)METHYL]METHYLAMINO]BENZOYL]-L-GLUTAMATEL-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, diethyl esterL-GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, 1,5-DIETHYL ESTERRefChem:587243
Show more names
Methotrexate esterMethotrexate Impurity 40Methotrexate Impurity 53Methotrexate (Ethyl ester)Methotrexate Impurity Impurity 13Ergotamine Tartrate Impurity 3 (Ergotamine Tartrate EP Impurity C)(Ergostine)diethyl (4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamate
DTXCID60118251CHEMBL3245817(S)-Diethyl 2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioatediethyl n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamateUNII-JTM482599Zorb1740223SCHEMBL11218958BDBM50290154
Database identifiers
- CAS
43170-88-3- PubChem CID
- 94528
- DTXSID
DTXSID20195760- ChEMBL
CHEMBL3245817- UNII
- JTM482599Z
- EC Number
- 256-127-9
- Nikkaji
- J319.914B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 765
Experimental & physicochemical properties
LogP0.98
Physicochemical properties
- FDA UNII
- 482599 Z · JTM482599Z
- Symbol(GHS)
- 8 · GHS08,GHS06
- Signal word
- Danger
- Hazard statements
- 311 · H311-H319-H331-H301-H335-H360-H351-H340-H315
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P201-P202-P281-P308+P313-P405-P501
- REACH Registrations
- Active
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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
Regulatory InformationStatus: Active Update: 19-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1748
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS06
- Hazard statements
- H311-H319-H331-H301-H335-H360-H351-H340-H315
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P201-P202-P281-P308+P313-P405-P501
Related reactions
1 records
Compound notes
Loading…