2-amino-2-(2H3)methyl(3,3,3-2H3)propan-1-ol

• ChemBase ID: 160316
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: NC(CO)(C)C
• Canonical SMILES: OCC(N)(C)C
• InChI: InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3
• InChIKey: CBTVGIZVANVGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• IUPAC Traditional name: 2-amino-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• Synonyms: 2-Amino-2-(methyl-d3)-1-propan-3,3,3-d3-ol; 2-Amino-2-methylpropanol-d6

Database IDs

• CAS Number: 51805-95-9
• PubChem SID: 162254451
• PubChem CID: 46780311

CALCULATED PROPERTIES

• Acid pKa: 14.802175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6381552
• LogD (pH = 7.4): -3.1101952
• Log P: -0.61840916
• Molar Refractivity: 25.2681 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; DMSO; Methanol
• Apperance: White Semi Solid

Safety Information

• Storage Condition: Refrigerator