1-[bis(2-hydroxyethyl)amino]propan-2-ol

• ChemBase ID: 147946
• Molecular Formular: C7H17NO3
• Molecular Mass: 163.21478
• Monoisotopic Mass: 163.12084341
• SMILES: CC(CN(CCO)CCO)O
• Canonical SMILES: OCCN(CC(O)C)CCO
• InChI: InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3
• InChIKey: ZFECCYLNALETDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(2-hydroxyethyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[bis(2-hydroxyethyl)amino]propan-2-ol
• Synonyms: N,N-Bis(2-hydroxyethyl)isopropanolamine; 1-[N,N-Bis(2-hydroxyethyl)amino]-2-propanol; 二乙醇单异丙醇胺; 1-[N,N-双(2-羟乙基)氨基]-2-丙醇

Database IDs

• CAS Number: 6712-98-7
• EC Number: 229-764-5
• MDL Number: MFCD00009725
• PubChem SID: 162242127; 24854010
• PubChem CID: 97712

CALCULATED PROPERTIES

• Acid pKa: 14.98854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.4953327
• LogD (pH = 7.4): -2.7927325
• Log P: -1.4635615
• Molar Refractivity: 43.2838 cm^3
• Polarizability: 17.040691 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31.5-36 °C(lit.)
• Boiling Point: 145 °C/0.6 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.079 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 94%
• Linear Formula: CH3CH(OH)CH2N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 233757

Packaging
10 g in poly bottle