chempirical

Caffeine monohydrate

C8H12N4O3CAS 5743-12-4212.21 g/mol

Open in Covalent MOL file
NONNNOH2O

Properties

Molecular formula
C8H12N4O3
Molar mass
212.21 g/mol
Exact mass
212.0909 Da
Melting point
344–346 °C
logP
-1.85Crippen estimate
Polar surface area
93.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5743-12-4
SMILES
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O
InChIKey
LCHGOKZNRDAXEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2

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Names and synonyms

3 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)
  • Caffeine, monohydrate
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate

Work with Caffeine monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Caffeine58-08-2Anhydrous

Similar compounds

1-(3-Chloropropyl)theobromine74409-52-257 % similar Pentifylline1028-33-755 % similar Etofylline519-37-955 % similar Proxyphylline603-00-952 % similar Acefylline652-37-952 % similar Pentoxifylline6493-05-652 % similar Doxofylline69975-86-651 % similar Diprophylline479-18-549 % similar

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

Same formula

1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide139756-01-7 Histidylglycine2578-58-7 6-Amino-1,3-diethyl-5-nitroso-2,4(1H,3H)-pyrimidinedione89073-60-9

Elsewhere

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