3-amino-2,2-dimethylpropan-1-ol

• ChemBase ID: 38199
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: C(C)(C)(CO)CN
• Canonical SMILES: NCC(CO)(C)C
• InChI: InChI=1S/C5H13NO/c1-5(2,3-6)4-7/h7H,3-4,6H2,1-2H3
• InChIKey: FNVOFDGAASRDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-amino-2,2-dimethylpropan-1-ol
• Synonyms: 3-Amino-2,2-dimethyl-1-propanol; 3-Amino-2,2-dimethyl-1-propanol; 3-Hydroxy-2,2-dimethylpropylamine; 2,2-Dimethyl-3-aminopropanol; Neopentanolamine; 3-Amino-2,2-dimethylpropanol; 3-Amino-2,2-dimethylpropan-1-ol; 3-氨基-2,2-二甲基-1-丙醇

Database IDs

• CAS Number: 26734-09-8
• EC Number: 247-948-3
• MDL Number: MFCD00059847
• Beilstein Number: 1731900
• PubChem SID: 161001506
• PubChem CID: 117326

CALCULATED PROPERTIES

• Acid pKa: 15.089127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2774792
• LogD (pH = 7.4): -2.3864028
• Log P: -0.283926
• Molar Refractivity: 29.8358 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroforn; Dichloromethane; Ether; Methanol
• Apperance: Colourless Solid
• Melting Point: ca 70°C
• Boiling Point: 80°C@20mmHg
• Hydrophobicity(logP): -0.159

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%

REFERENCES

• Schultz, T., et al.: Chem. Res. Toxicol., 15, 1602 (2002)
• Roy, D., et al.: Bioorg. Med. Chem., 13, 3405 (2002)