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Methotrexate Impurity 69

CAT: 1299-RM-M202469-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202469-02Size:25 mg
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CAS Number
6094-36-6
Synonyms
Benzoyl-L-glutamic acid
Molecular Formula
C12H13NO5
Molecular Weight
251.24
Target Alternative Name
Methotrexate
Product Name Synonym
Benzoyl-L-glutamic acid

Chemical Information

N-Benzoyl-L-glutamic acid
CAS Number6094-36-6
PubChem CID11345724
IUPAC Name(2S)-2-benzamidopentanedioic acid
Molecular FormulaC12H13NO5
Molecular Weight251.23
XLogP0.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity322
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKey
LPJXPACOXRZCCP-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of N-Benzoyl-L-glutamic acid
CAS: 6094-36-6
CID: 11345724
Formula: C12H13NO5
MW: 251.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight251.23
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass251.07937252
Monoisotopic Mass251.07937252
Topological Polar Surface Area104 Ų
Heavy Atom Count18
Formal Charge0
Complexity322
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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