4-(dimethylamino)butanoic acid hydrochloride

• ChemBase ID: 124576
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(O)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
• InChIKey: RDTALXUBMCLWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)butanoic acid hydrochloride
• Synonyms: 4-Dimethylaminobutyric acid hydrochloride; 4-(dimethylamino)butanoic acid hydrochloride; 4-(Dimethylamino)butyric acid hydrochloride; 4-Dimethylaminobutyric acid hydrochloride; 4-二甲基氨基丁酸盐酸盐; 4-(二甲胺基)丁酸 盐酸盐

Database IDs

• CAS Number: 69954-66-1
• MDL Number: MFCD00012613
• PubChem SID: 162218929; 24855992
• PubChem CID: 12691640

CALCULATED PROPERTIES

• Acid pKa: 4.6909866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5868468
• LogD (pH = 7.4): -2.5373144
• Log P: -2.537653
• Molar Refractivity: 35.5271 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 153-155 °C(lit.); 153-155°C
• Hydrophobicity(logP): -1.923

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Salt Data: HCl
• Linear Formula: (CH3)2N(CH2)3CO2H·HCl

DETAILS

Sigma Aldrich - 263737

Packaging
25 g in poly bottle
5 g in glass bottle