methyl 3-aminopropanoate

• ChemBase ID: 180333
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(=O)(CCN)OC
• Canonical SMILES: COC(=O)CCN
• InChI: InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3
• InChIKey: UZCXPYDBYUEZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminopropanoate
• IUPAC Traditional name: methyl 3-aminopropanoate
• Synonyms: Methyl 3-aminopropanoate

Database IDs

• CAS Number: 4138-35-6
• MDL Number: MFCD05262767
• PubChem SID: 164236243
• PubChem CID: 192794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7278106
• LogD (pH = 7.4): -2.630606
• Log P: -0.76456875
• Molar Refractivity: 25.4719 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 103°C
• Hydrophobicity(logP): -0.399

Product Information

• Purity: 95%