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Methotrexate

CAT: 0926-FA25165-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FA25165-01Size:10 g
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CAS Number
59-05-2
Synonyms
N-[4-[[ (2,4-Diamino-6-pteridinyl) methyl]methylamino]benzoyl]-L-glutamic acid;4-Amino-N10-methylpteroyl-L-glutamic acid
MDL Number
MFCD00064370
Smiles
CN (CC1=CN=C2C (=N1) C (=NC (=N2) N) N) C3=CC=C (C=C3) C (=O) NC (CCC (=O) O) C (O) O
Molecular Formula
C20H22N8O5
Molecular Weight
454.44 g/mol
Controlled
No

Chemical Information

Methotrexate

Methotrexate can cause developmental toxicity according to an independent committee of scientific and health experts.

CAS Number59-05-2
PubChem CID126941
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O5
Molecular Weight454.4
XLogP-1.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity704
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O5/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)/t13-/m0/s1
InChIKey
FBOZXECLQNJBKD-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Methotrexate
CAS: 59-05-2
CID: 126941
Formula: C20H22N8O5
MW: 454.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.4
XLogP3-1.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass454.17131583
Monoisotopic Mass454.17131583
Topological Polar Surface Area211 Ų
Heavy Atom Count33
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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