Hippuric acid-13C6

CAT: 0127-DE2002Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

1163160-18-6

MDL Number

MFCD31814128

Smiles

OC(=O)CNC(=O)[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1

Chemical Information

Hippuric acid-13C6

CAS Number	1163160-18-6
PubChem CID	155891745
IUPAC Name	2-((1,2,3-13C3)cyclohexatrienecarbonylamino)acetic acid
Molecular Formula	C9H9NO3
Molecular Weight	185.13
XLogP	0.3
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	197

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

CAS: 1163160-18-6

CID: 155891745

Formula: C9H9NO3

MW: 185.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	185.13
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	185.07837216
Monoisotopic Mass	185.07837216
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	197
Isotope Atom Count	6
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
BIH6014-01	Hippuric acid
BUP18307	Hippuric acid
DE2072	Hippuric acid-D2
DE2003	2-Hydroxy hippuric acid-13C2,15N
OR1039757	Citric acid-13C6
OR1039759	L-Ascorbic acid-13C6
OR1075460	Sodium a-ketoisocaproic acid-13C6
OR1075436	Homovanillic acid-13C6,18O
OR1075464	3-Indoleacetic acid-13C6
OR1075419	L-Ascorbic acid-13C6-1