4-(methylamino)butanoic acid hydrochloride

• ChemBase ID: 145875
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CNCCCC(=O)O.Cl
• Canonical SMILES: CNCCCC(=O)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6-4-2-3-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H
• InChIKey: JMLHQRQZCMCQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(methylamino)butyric acid hydrochloride
• Synonyms: 4-(Methylamino)butyric acid hydrochloride; 4-(甲胺)丁酸 盐酸盐

Database IDs

• CAS Number: 6976-17-6
• MDL Number: MFCD00012612
• PubChem SID: 162240075; 24855990
• PubChem CID: 12626654

CALCULATED PROPERTIES

• Acid pKa: 4.616822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7044506
• LogD (pH = 7.4): -2.6614072
• Log P: -2.6616933
• Molar Refractivity: 30.2324 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: CH3NH(CH2)3CO2H · HCl

DETAILS

Sigma Aldrich - 263710

Packaging
25, 100 g in glass bottle