chempirical

Creapure

C4H11N3O3CAS 6020-87-7149.15 g/mol

Open in Covalent MOL file
NOOHNHH2NH2O
Carboxylic acidGuanidine

Properties

Molecular formula
C4H11N3O3
Molar mass
149.15 g/mol
Exact mass
149.0800 Da
logP
-1.93Crippen estimate
Polar surface area
121.9 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
2

Identifiers

CAS number
6020-87-7
SMILES
CN(CC(=O)O)C(=N)N.O
InChIKey
MEJYXFHCRXAUIL-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2

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Names and synonyms

3 names
  • Creatine, monohydrate
  • Glycine, N-(aminoiminomethyl)-N-methyl-, hydrate (1:1)
  • Glycine, N-(aminoiminomethyl)-N-methyl-, monohydrate

Work with Creapure

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Creatine57-00-190 % similar Glycylsarcosine29816-01-149 % similar Phosphocreatine67-07-245 % similar Lauroylsarcosine97-78-943 % similar Dimethylglycine1118-68-942 % similar N-Methyliminodiacetic acid4408-64-442 % similar [(tert-Butoxycarbonyl)(methyl)amino]acetic acid13734-36-641 % similar Creatinol sulfate50648-53-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook