methyl 4-aminobutanoate

• ChemBase ID: 255957
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(OC)CCCN
• Canonical SMILES: COC(=O)CCCN
• InChI: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
• InChIKey: KVQGGLZHHFGHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminobutanoate
• IUPAC Traditional name: methyl 4-aminobutanoate
• Synonyms: methyl 4-aminobutanoate

Database IDs

• MDL Number: MFCD00233491
• PubChem SID: 164311867
• PubChem CID: 18614

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

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%