methyl 3-aminobutanoate hydrochloride

• ChemBase ID: 255819
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(CC(N)C)OC.Cl
• Canonical SMILES: COC(=O)CC(N)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-4(6)3-5(7)8-2;/h4H,3,6H2,1-2H3;1H
• InChIKey: YNRQJTGGWNTZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminobutanoate hydrochloride
• IUPAC Traditional name: methyl 3-aminobutanoate hydrochloride
• Synonyms: methyl 3-aminobutanoate hydrochloride

Database IDs

• MDL Number: MFCD07852065
• PubChem SID: 164311729
• PubChem CID: 12500431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3379438
• LogD (pH = 7.4): -2.4155154
• Log P: -0.34799373
• Molar Refractivity: 29.8907 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%