96702-03-3
Product Name:
Ectoine
Formula:
C6H10N2O2
Synonyms:
(S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid;Thp(B)
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COMPUTED DESCRIPTORS
| Molecular Weight | 142.16 g/mol |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 142.074227566 g/mol |
| Monoisotopic Mass | 142.074227566 g/mol |
| Topological Polar Surface Area | 61.7 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 177 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Ectoine is a carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. It has a role as an osmolyte. It is a carboxamidine, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of an ectoinate. It is a tautomer of an ectoine zwitterion.