(2Z)-but-2-enedioic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 132941
• Molecular Formular: C8H15NO7
• Molecular Mass: 237.2072
• Monoisotopic Mass: 237.08485183
• SMILES: C(C(CO)(CO)N)O.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.OCC(CO)(CO)N
• InChI: InChI=1S/C4H11NO3.C4H4O4/c5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h6-8H,1-3,5H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: HTMWOUBCEZXSHN-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: maleic acid; tris buffer
• Synonyms: Trizma® maleate; TRIS 马来酸盐; 三(羟甲基)氨基甲烷 马来酸盐; 缓血酸胺 马来酸盐; Trizma® 马来酸盐

Database IDs

• CAS Number: 72200-76-1
• EC Number: 276-455-6
• MDL Number: MFCD00082442
• PubChem SID: 162227218; 24900108
• PubChem CID: 16218780

CALCULATED PROPERTIES

• Acid pKa: 14.164156
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.6058097
• LogD (pH = 7.4): -4.264039
• Log P: -2.712229
• Molar Refractivity: 28.3555 cm^3
• Polarizability: 11.566923 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - T3128

法律信息
Trizma 注册商标 Sigma-Aldrich Co. LLC