Trimethoprim EP Impurity I (E-Isomer)

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CAT#:1596-AR-T03055-01Size:10 Units

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CAS Number

118791-61-0

Synonyms

(E) -3- (phenylamino) -2- (3,4,5-trimethoxybenzyl) acrylonitrile

Molecular Formula

C19H20N2O3

Molecular Weight

324.38

API Name

Trimethoprim

Chemical Information

(E)-3-anilino-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile

CAS Number	118791-61-0
PubChem CID	6292460
IUPAC Name	(E)-3-anilino-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
Molecular Formula	C19H20N2O3
Molecular Weight	324.4
XLogP	4.2
Topological Polar Surface Area	63.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	437

SMILES

COC1=CC(=CC(=C1OC)OC)C/C(=C\NC2=CC=CC=C2)/C#N

InChI

InChI=1S/C19H20N2O3/c1-22-17-10-14(11-18(23-2)19(17)24-3)9-15(12-20)13-21-16-7-5-4-6-8-16/h4-8,10-11,13,21H,9H2,1-3H3/b15-13+

InChIKey

LMGNGGBSQVPQCO-FYWRMAATSA-N

Chemical Structure

2D Structure

CAS: 118791-61-0

CID: 6292460

Formula: C19H20N2O3

MW: 324.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	324.14739250
Monoisotopic Mass	324.14739250
Topological Polar Surface Area	63.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	437
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T12116-01	Trimethoprim EP Impurity E
AR-O23828-01	Trimethoprim EP Impurity A
AR-T12109-01	Trimethoprim EP Impurity I (Mixture of cis/trans isomers)
AR-E10123-01	Trimethoprim EP Impurity J
AR-P26892-01	Trimethoprim EP Impurity F
AR-P27332-01	Trimethoprim EP Impurity G
AR-L01044-01	Lacosamide EP Impurity I (R-Isomer)
AR-T12040-01	Trimethoprim EP Impurity H
AR-T12106-01	Trimethoprim EP Impurity D
AR-P02902-01	Progesterone EP Impurity I (S-isomer)

Catalog	Name
RM-T181312-01	Trimethoprim EP Impurity I (E-Isomer)
RM-T181305-01	Trimethoprim EP Impurity E
CS-T-15135	Trimethoprim Impurity 7
CS-P-00198	Trimethoprim Impurity C
RM-T181313-01	Trimethoprim Impurity 13
RM-T181315-01	Trimethoprim Impurity 15
CS-P-00199	Trimethoprim Impurity G
RM-T181310-01	Trimethoprim Impurity 10
RM-T181311-01	Trimethoprim Impurity 11
RM-T181314-01	Trimethoprim Impurity 14