Ectoine

• Catalog Number: ACM96702033
• Product Name: Ectoine
• CAS: 96702-03-3
• Category: Heterocyclic Organic Compound
• Description: 4-pyrimidincarbonsure (1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid) is a natural compound found in several species of bacteria. It is a compatible solute which serves as a protective substance by acting as an osmolyte and thus helps organisms survive extreme osmotic stress. 4-pyrimidincarbonsure is found in high concentrations in halophilic microorganisms and confers resistance towards salt and temperature stress. 4-pyrimidincarbonsure was first identified in the microorganism Ectothiorhodospira halochloris, but has since been found in a wide range of Gram-negative and Gram-positive bacteria. Other species of 4-pyrimidincarbonsure were found in
• Synonyms: (S)-1,4,5,6-Tetrahydro-2-methyl-4-pyrimidincarbonsure
• IUPAC Name: (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
• Molecular Weight: 142.16
• Molecular Formula: C6H10N2O2
• Canonical SMILES: CC1=NCC[C@H](N1)C(=O)O
• 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
• InChI Key: WQXNXVUDBPYKBA-YFKPBYRVSA-N
• Melting Point: 280 °C
• Flash Point: 184.5ºC
• Density: 1.37 g/ml
• Appearance: White powder
• Complexity: 177
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 1
• Exact Mass: 142.074227566
• Hazard Codes: Xi
• Hazard Statements: Xi
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: CC1=NCC[C@H](N1)C(=O)O
• LogP: -0.38430
• Monoisotopic Mass: 142.074227566
• pH: 6-8
• Physical State: Powder
• pKa: 3.14±0.20
• PSA: 61.69
• Refractive Index: 1.596
• Rotatable Bond Count: 1
• Safety Description: 26-36
• Topological Polar Surface Area: 61.7 Ų