AG00146X

133073-73-1 | Methotrexate xhydrate

AG00146X

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CAS Number	133073-73-1
Catalog Number	AG00146X(AGN-PC-0PJXHT)
Chemical Name	Methotrexate xhydrate
IUPAC Name	(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate
InChI	InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1
InChI Key	FPJYMUQSRFJSEW-ZOWNYOTGSA-N
MDL Number	MFCD00150847
Molecular Formula	C20H24N8O6
Molecular Weight	472.4546
SMILES	O.Nc1c2c(ncc(n2)CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc(n1)N
UNII	84DMZ3IHO0
Synonyms	Amethopterin, Dicesium Salt Methotrexate, Hydrate, Methotrexate, Methotrexate, Methotrexate Hydrate, Methotrexate Sodium, Methotrexate, (D)-Isomer, Methotrexate, (DL)-Isomer, Methotrexate, Dicesium Salt, Methotrexate, Disodium Salt, Methotrexate, Sodium Salt, Mexate, Sodium, Methotrexate, Methotrexate hydrate, 133073-73-1, Methotrexate hydrate(1:x), Methoxtrexate, L-Amethopterin hydrate, Methotrexate monohydrate, UNII-84DMZ3IHO0, 84DMZ3IHO0, Antifolan hydrate, MTX hydrate, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS], 6745-93-3, Methylaminopterin hydrate, MLS001401431, 4-Amino-10-methylfolic acid hydrate, MFCD00150847, SMR000449324, Methotrexate trihydrate, Abitrexate(Methotrexate)/, AC1L4WT9, AC1Q5QR4, MLS000758248, L-Amethopterin hydrate, 98%, C20H22N8O5.xH2O, SCHEMBL1230252, CHEMBL1376974, KS-00000GJH, DTXSID70217789, FPJYMUQSRFJSEW-ZOWNYOTGSA-N, HMS2051M19, HMS2233B04, ABP000586, AKOS025310084, API0007745, CCG-100821, GS-3561, NC00071, AK188031, CPD000449324, I965, SAM001246985, ST2408281, FT-0643192, Methotrexate, meets USP testing specifications, Methotrexate hydrate, >=98% (HPLC), powder, 073M731, L-4-Amino-N10-methylpteroylglutamic acid hydrate, Methotrexate, meets EP, USP testing specifications, Methotrexate hydrate, Vetec(TM) reagent grade, 98%, Methotrexate hydrate, >=99.0% (sum of enantiomers, HPLC), Methotrexate hydrate, powder, BioReagent, suitable for cell culture, >=98% (HPLC), (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid hydrate, (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid hydrate, (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid hydrate, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, hydrate (1:), methotrexate, D0DD7N, D-AMETHOPTERINHYDRATE,95, AR-1J4198, CH4474, CID165528, 59-05-2, (S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid, 15458-48-7,

Complexity	704
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	472.182g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	472.462g/mol
Monoisotopic Mass	472.182g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	212A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 1544

Certificate of Analysis

Lot Number