Cyclocreatine

CAT: 0926-FC66337-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FC66337-01Size:5 g

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CAS Number

35404-50-3

Synonyms

2-Imino-1-imidazolidineacetic acid

MDL Number

MFCD00134455

Smiles

C1CN (C (=N1) N) CC (=O) O

Molecular Formula

C5H9N3O2

Molecular Weight

143.14 g/mol

Controlled

Chemical Information

Cyclocreatine

Cyclocreatine is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.

CAS Number	35404-50-3
PubChem CID	2896
IUPAC Name	2-(2-amino-4,5-dihydroimidazol-1-yl)acetic acid
Molecular Formula	C5H9N3O2
Molecular Weight	143.14
XLogP	-1.6
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	178

SMILES

C1CN(C(=N1)N)CC(=O)O

InChI

InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)

InChIKey

AMHZIUVRYRVYBA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 35404-50-3

CID: 2896

Formula: C5H9N3O2

MW: 143.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	143.14
XLogP3	-1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	143.069476538
Monoisotopic Mass	143.069476538
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	178
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
C02197	Cyclocreatine
HY-W017540S	Cyclocreatine-13C3
HY-W017540R-01	Cyclocreatine (Standard)
HY-148150	Cyclocreatine phosphate
445273	Cyclocreatine-1,4,5-13C3
MBS6024533-01	Cyclocreatine (1-Carboxymethyl-2-iminoimidazolidine)