HYDROXYECTOINE
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HYDROXYECTOINE
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CAS No:
165542-15-4
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Formula:
C6H10N2O3
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Chemical Name:
HYDROXYECTOINE
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Synonyms:
(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;HYDROXYECTOINE;(S)-5-Hydroxy-2-methyl-3,4,5,6-tetrahydro-pyrimidin-4-carbonsure;THP(A), (4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid;HYDROXYECTOIN*;4-Pyrimidinecarboxylicacid,1,4,5,6-tetrahydro-5-hydroxy-2-methyl-,(4S,5S)-(9CI);(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid;4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-
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CAS No:
Description
5-hydroxyectoine is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.
HYDROXYECTOINE Basic Attributes
158.16
158.16
CIJ7YN252E
DTXSID80167963
Off-white to light yellow
2933599090
Characteristics
81.92000
-1.41350
1.56±0.1 g/cm3(Predicted)
465.2±45.0 °C(Predicted)
235.2ºC
1.634
1.3E-10mmHg at 25°C
2.83±0.40(Predicted)
Safety Information
1
Xi
26-36
Xi
P261; P305 + P351 + P338
36/37/38
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:158.16
XLogP3:-1.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:158.06914219
Monoisotopic Mass:158.06914219
Topological Polar Surface Area:81.9
Heavy Atom Count:11
Complexity:202
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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