3-(diethylamino)propanoic acid hydrochloride

• ChemBase ID: 108842
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: Cl.CCN(CC)CCC(=O)O
• Canonical SMILES: CCN(CCC(=O)O)CC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-8(4-2)6-5-7(9)10;/h3-6H2,1-2H3,(H,9,10);1H
• InChIKey: QQVHFNAGPZTCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(diethylamino)propanoic acid hydrochloride
• Synonyms: 3-(DIETHYLAMINO)PROPIONIC ACID HCl; 3-(diethylamino)propanoic acid hydrochloride; 3-(Diethylamino)propionic acid hydrochloride; 3-(二乙氨基)丙酸 盐酸盐

Database IDs

• CAS Number: 15674-67-6
• EC Number: 239-751-6
• MDL Number: MFCD00012611
• PubChem SID: 24894231; 162089226
• PubChem CID: 3084241

CALCULATED PROPERTIES

• Acid pKa: 4.0689816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1237607
• LogD (pH = 7.4): -2.111783
• Log P: -2.1114602
• Molar Refractivity: 40.2693 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C; 146-148 °C(lit.)
• Hydrophobicity(logP): -1.188

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Salt Data: HCl
• Linear Formula: (C2H5)2NCH2CH2CO2H · HCl

DETAILS

MP Biomedicals - 05208946

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D88607

Packaging
25 g in glass bottle