4-Methylhippuric acid

CAT: 0127-OR925154Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-OR925154Size:1 Each

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CAS Number

27115-50-0

MDL Number

MFCD00020449

Purity

98%

Smiles

Cc1ccc(cc1)C(=O)NCC(=O)O

Chemical Information

p-Methylhippuric Acid

P-methylhippuric acid is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.

CAS Number	27115-50-0
PubChem CID	97479
IUPAC Name	2-[(4-methylbenzoyl)amino]acetic acid
Molecular Formula	C10H11NO3
Molecular Weight	193.20
XLogP	1.7
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	219

SMILES

CC1=CC=C(C=C1)C(=O)NCC(=O)O

InChI

InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChIKey

NRSCPTLHWVWLLH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27115-50-0

CID: 97479

Formula: C10H11NO3

MW: 193.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	193.20
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	193.07389321
Monoisotopic Mass	193.07389321
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP13569-01	Methylhippuric acid
OR1004071-01	N-Methylhippuric acid
OR921087-01	2-Methylhippuric acid
OR936872-01	3-Methylhippuric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
OR1011293-01	4,4’-Methylenedibenzoic Acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid

Catalog	Name
RG-A260662-01	4-Methylhippuric Acid
MBS3617929-01	Methylhippuric acid
HY-131620S	4-Methylhippuric acid-d7
166462	S-α-Methylhippuric Acid
RG-A260737-01	2-Methylhippuric Acid
RG-A260661-01	3-Methylhippuric Acid
TRC-M312045-5G	(S)-Alpha-Methylhippuric Acid
S-5220	1000ug/mL 4-Methylhippuric acid in Acetonitrile - 1ML
S-5219	1000ug/mL 3-Methylhippuric acid in Acetonitrile - 1ML
S-5218	1000ug/mL 2-Methylhippuric acid in Acetonitrile - 1ML