Ectoine

C6H10N2O2CAS 96702-03-3142.16 g/mol

Open in Covalent MOL file
NOOHHN
AmidineCarboxylic acid

Properties

Molecular formula
C6H10N2O2
Molar mass
142.16 g/mol
Exact mass
142.0742 Da
logP
-0.15Crippen estimate
Polar surface area
61.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 4 ECHA notifiers. Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
96702-03-3
SMILES
CC1=NCC[C@@H](C(=O)O)N1
InChIKey
WQXNXVUDBPYKBA-YFKPBYRVSA-N
InChI
InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 4-Pyrimidinecarboxylic acid, 3,4,5,6-tetrahydro-2-methyl-, (4S)-
  • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (S)-
  • 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)-
  • (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
  • Ectoin
  • RonaCare
  • NSC 614616
  • Pyrostatin B
  • Pyrostatine B
  • (S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
  • (4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
  • (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Work with Ectoine

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

2-Acetamidopentanoic acid7682-15-747 % similar (S)-2-Acetamido-5-guanidinopentanoic acid dihydrate210545-23-646 % similar N-Acetyl-dl-norleucine7682-16-845 % similar (S)-6-Oxo-2-piperidinecarboxylic acid34622-39-443 % similar Azetidine-2-carboxylic acid2133-34-841 % similar (±)-2-Azetidinecarboxylic acid2517-04-641 % similar D-Azetidine-2-carboxylic acid7729-30-841 % similar N-Acetyl-D-leucine19764-30-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-5-methylhydantoin16820-12-5 5-Isopropylhydantoin16935-34-5 tert-Butyl diazoacetate35059-50-8 1,4-Piperazinedicarboxaldehyde4164-39-0 Nioxime492-99-9 Sarcosine anhydride5076-82-4 1-Ethyl-2,3-piperazinedione59702-31-7 1,5,5-Trimethyl-2,4-imidazolidinedione6851-81-6

Elsewhere

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