methyl 4-aminobutanoate hydrochloride

• ChemBase ID: 55735
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(OC)CCCN.Cl
• Canonical SMILES: COC(=O)CCCN.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
• InChIKey: WPGPRLVPWACBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminobutanoate hydrochloride
• IUPAC Traditional name: methyl 4-aminobutanoate hydrochloride
• Synonyms: Methyl 4-aminobutanoate hydrochloride; Methyl 4-aminobutyrate hydrochloride; Methyl 4-aminobutyrate hydrochloride; 4-氨基丁酸甲酯 盐酸盐

Database IDs

• CAS Number: 13031-60-2
• MDL Number: MFCD00043270
• Beilstein Number: 3558996
• PubChem SID: 24846040; 162060498
• PubChem CID: 2756383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.499563
• LogD (pH = 7.4): -3.0702062
• Log P: -0.47590756
• Molar Refractivity: 30.2269 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 120-125 °C(lit.); 120-125°C
• Hydrophobicity(logP): -0.049

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic
• RTECS: ES7065000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• 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: ≥99.0% (AT); 95%
• Salt Data: HCl
• Linear Formula: NH2(CH2)3COOCH3 · HCl