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Hippuric Acid-13C6

CAT: 0572-TRC-H356703-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H356703-1MGSize:1 mg
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CAS Number
1163160-18-6
Synonyms
N-(Benzoyl-1,2,3,4,5,6-13C6)-glycine
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
OC(CNC([13C]1=[13C]([H])[13C]([H])=[13C]([H])[13C]([H])=[13C]1[H])=O)=O
Molecular Formula
C313C6H9NO3
Molecular Weight
185.13
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Hippuric acid-13C6
CAS Number1163160-18-6
PubChem CID155891745
IUPAC Name2-((1,2,3-13C3)cyclohexatrienecarbonylamino)acetic acid
Molecular FormulaC9H9NO3
Molecular Weight185.13
XLogP0.3
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity197
SMILES
C1=C[13C](=[13CH][13CH]=C1)[13C](=O)N[13CH2][13C](=O)O
InChI
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i2+1,4+1,6+1,7+1,8+1,9+1
InChIKey
QIAFMBKCNZACKA-QJBUZINDSA-N
Chemical Structure
2D Structure
2D structure of Hippuric acid-13C6
CAS: 1163160-18-6
CID: 155891745
Formula: C9H9NO3
MW: 185.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.13
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass185.07837216
Monoisotopic Mass185.07837216
Topological Polar Surface Area66.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity197
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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451933-01Hippuric Acid-13C6
FH23833Hippuric acid

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