(4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Base Information

• Chemical Name: (4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
• CAS No.: 165542-15-4
• Molecular Formula: C6H10N2O3
• Molecular Weight: 158.16
• Hs Code.: 2933599090
• UNII: CIJ7YN252E
• ChEMBL ID: CHEMBL1230488
• DSSTox Substance ID: DTXSID80167963
• Metabolomics Workbench ID: 57291,174040
• Nikkaji Number: J2.662.228J
• Wikidata: Q27121627
• Mol file: 165542-15-4.mol

Synonyms:5-hydroxyectoine;beta-hydroxyectoine;hydroxyectoine

Chemical Property of (4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.3E-10mmHg at 25°C
• Refractive Index: 1.634
• Boiling Point: 465.2 °C at 760 mmHg
• PKA: 2.83±0.40(Predicted)
• Flash Point: 235.2 °C
• PSA: 81.92000
• Density: 1.56 g/cm³
• LogP: -1.41350
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.06914219
• Heavy Atom Count: 11
• Complexity: 202

Purity/Quality:

99% ^*data from raw suppliers

Hydroxyectoine ≥95% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NCC(C(N1)C(=O)O)O
• Isomeric SMILES: CC1=NC[C@@H]([C@H](N1)C(=O)O)O