methyl 3-[(propan-2-yl)amino]propanoate

• ChemBase ID: 24374
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCNC(C)C)OC
• Canonical SMILES: COC(=O)CCNC(C)C
• InChI: InChI=1S/C7H15NO2/c1-6(2)8-5-4-7(9)10-3/h6,8H,4-5H2,1-3H3
• InChIKey: CDMLINZNKOVCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(propan-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(isopropylamino)propanoate
• Synonyms: methyl 3-(propan-2-ylamino)propanoate; Methyl 3-(isopropylamino)propanoate

Database IDs

• MDL Number: MFCD01475814
• PubChem SID: 160987681
• PubChem CID: 12774812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7594304
• LogD (pH = 7.4): -1.8527708
• Log P: 0.4413946
• Molar Refractivity: 39.4139 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%